* Info: Detected 6 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
[0] MPI startup(): 5 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1101013 ortce-gnrap3 {0-20,256-276}
[0] MPI startup(): 1 1101014 ortce-gnrap3 {21-42,277-298}
[0] MPI startup(): 2 1101028 ortce-gnrap3 {43-127,299-383}
[0] MPI startup(): 3 1101017 ortce-gnrap3 {128-148,384-404}
[0] MPI startup(): 4 1101016 ortce-gnrap3 {149-170,405-426}
[0] MPI startup(): 5 1101015 ortce-gnrap3 {171-255,427-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
3 by 1 by 2 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.275 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1101013 tid 1101013 thread 0 bound to OS proc set {0}
OMP: pid 1101014 tid 1101014 thread 0 bound to OS proc set {21}
OMP: pid 1101028 tid 1101028 thread 0 bound to OS proc set {43}
OMP: pid 1101017 tid 1101017 thread 0 bound to OS proc set {128}
OMP: pid 1101016 tid 1101016 thread 0 bound to OS proc set {149}
OMP: pid 1101015 tid 1101015 thread 0 bound to OS proc set {171}
Per MPI rank memory allocation (min/avg/max) = 4.725e+04 | 4.732e+04 | 4.747e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 14.5755 on 6 procs for 10 steps with 32768000 atoms
Performance: 0.296 ns/day, 80.975 hours/ns, 0.686 timesteps/s, 22.481 Matom-step/s
99.9% CPU use with 6 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.069 | 12.107 | 12.134 | 0.6 | 83.06
Neigh | 0.80586 | 0.81229 | 0.82585 | 0.7 | 5.57
Comm | 0.87548 | 0.92236 | 0.97127 | 3.3 | 6.33
Output | 0.010941 | 0.011278 | 0.011633 | 0.2 | 0.08
Modify | 0.49877 | 0.50812 | 0.52284 | 1.4 | 3.49
Other | | 0.2149 | | | 1.47
Nlocal: 5.46133e+06 ave 5.46575e+06 max 5.45254e+06 min
Histogram: 2 0 0 0 0 0 0 0 0 4
Nghost: 542678 ave 545498 max 541240 min
Histogram: 4 0 0 0 0 0 0 0 1 1
Neighs: 2.05574e+08 ave 2.05756e+08 max 2.05245e+08 min
Histogram: 2 0 0 0 0 0 0 0 0 4
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 4.725e+04 | 4.732e+04 | 4.747e+04 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80491 -1.12579e+08 0 -1.0919982e+08 51537.469
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.398
450 797.84596 -1.1257917e+08 0 -1.0919981e+08 51536.932
500 797.72451 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.154
Loop time of 793.113 on 6 procs for 500 steps with 32768000 atoms
Performance: 0.272 ns/day, 88.124 hours/ns, 0.630 timesteps/s, 20.658 Matom-step/s
100.0% CPU use with 6 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 619.86 | 621.07 | 622.03 | 3.3 | 78.31
Neigh | 69.18 | 69.771 | 71.681 | 10.3 | 8.80
Comm | 64.397 | 66.688 | 69.175 | 17.7 | 8.41
Output | 0.11756 | 0.12375 | 0.12772 | 1.0 | 0.02
Modify | 24.905 | 25.38 | 26.111 | 10.3 | 3.20
Other | | 10.08 | | | 1.27
Nlocal: 5.46133e+06 ave 5.46624e+06 max 5.45255e+06 min
Histogram: 2 0 0 0 0 0 0 0 1 3
Nghost: 541921 ave 543179 max 540724 min
Histogram: 2 0 0 0 1 1 0 0 1 1
Neighs: 2.06149e+08 ave 2.0635e+08 max 2.05812e+08 min
Histogram: 2 0 0 0 0 0 0 0 2 2
Total # of neighbors = 1.2368968e+09
Ave neighs/atom = 37.747094
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:13:33
Info: 5/6 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_0 #
#################################################################################################################################################################################################################
* Info: Detected 72 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
[0] MPI startup(): 5 0 eno1
[0] MPI startup(): 6 0 eno1
[0] MPI startup(): 7 0 eno1
[0] MPI startup(): 8 0 eno1
[0] MPI startup(): 9 0 eno1
[0] MPI startup(): 10 0 eno1
[0] MPI startup(): 11 0 eno1
[0] MPI startup(): 12 0 eno1
[0] MPI startup(): 13 0 eno1
[0] MPI startup(): 14 0 eno1
[0] MPI startup(): 15 0 eno1
[0] MPI startup(): 16 0 eno1
[0] MPI startup(): 17 0 eno1
[0] MPI startup(): 18 0 eno1
[0] MPI startup(): 19 0 eno1
[0] MPI startup(): 20 0 eno1
[0] MPI startup(): 21 0 eno1
[0] MPI startup(): 22 0 eno1
[0] MPI startup(): 23 0 eno1
[0] MPI startup(): 24 0 eno1
[0] MPI startup(): 25 0 eno1
[0] MPI startup(): 26 0 eno1
[0] MPI startup(): 27 0 eno1
[0] MPI startup(): 28 0 eno1
[0] MPI startup(): 29 0 eno1
[0] MPI startup(): 30 0 eno1
[0] MPI startup(): 31 0 eno1
[0] MPI startup(): 32 0 eno1
[0] MPI startup(): 33 0 eno1
[0] MPI startup(): 34 0 eno1
[0] MPI startup(): 35 0 eno1
[0] MPI startup(): 36 0 eno1
[0] MPI startup(): 37 0 eno1
[0] MPI startup(): 38 0 eno1
[0] MPI startup(): 39 0 eno1
[0] MPI startup(): 40 0 eno1
[0] MPI startup(): 41 0 eno1
[0] MPI startup(): 42 0 eno1
[0] MPI startup(): 43 0 eno1
[0] MPI startup(): 44 0 eno1
[0] MPI startup(): 45 0 eno1
[0] MPI startup(): 46 0 eno1
[0] MPI startup(): 47 0 eno1
[0] MPI startup(): 48 0 eno1
[0] MPI startup(): 49 0 eno1
[0] MPI startup(): 50 0 eno1
[0] MPI startup(): 51 0 eno1
[0] MPI startup(): 52 0 eno1
[0] MPI startup(): 53 0 eno1
[0] MPI startup(): 54 0 eno1
[0] MPI startup(): 55 0 eno1
[0] MPI startup(): 56 0 eno1
[0] MPI startup(): 57 0 eno1
[0] MPI startup(): 58 0 eno1
[0] MPI startup(): 59 0 eno1
[0] MPI startup(): 60 0 eno1
[0] MPI startup(): 61 0 eno1
[0] MPI startup(): 62 0 eno1
[0] MPI startup(): 63 0 eno1
[0] MPI startup(): 64 0 eno1
[0] MPI startup(): 65 0 eno1
[0] MPI startup(): 66 0 eno1
[0] MPI startup(): 67 0 eno1
[0] MPI startup(): 68 0 eno1
[0] MPI startup(): 69 0 eno1
[0] MPI startup(): 70 0 eno1
[0] MPI startup(): 71 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1101417 ortce-gnrap3 {0-2,256-258}
[0] MPI startup(): 1 1101412 ortce-gnrap3 {3-5,259-261}
[0] MPI startup(): 2 1101422 ortce-gnrap3 {6-8,262-264}
[0] MPI startup(): 3 1101462 ortce-gnrap3 {9-12,265-268}
[0] MPI startup(): 4 1101541 ortce-gnrap3 {13-15,269-271}
[0] MPI startup(): 5 1101408 ortce-gnrap3 {16-18,272-274}
[0] MPI startup(): 6 1101418 ortce-gnrap3 {19-22,275-278}
[0] MPI startup(): 7 1101392 ortce-gnrap3 {23-25,279-281}
[0] MPI startup(): 8 1101396 ortce-gnrap3 {26-28,282-284}
[0] MPI startup(): 9 1101409 ortce-gnrap3 {29-32,285-288}
[0] MPI startup(): 10 1101426 ortce-gnrap3 {33-35,289-291}
[0] MPI startup(): 11 1101459 ortce-gnrap3 {36-38,292-294}
[0] MPI startup(): 12 1101427 ortce-gnrap3 {39-42,295-298}
[0] MPI startup(): 13 1101397 ortce-gnrap3 {43-45,299-301}
[0] MPI startup(): 14 1101411 ortce-gnrap3 {46-49,302-305}
[0] MPI startup(): 15 1101393 ortce-gnrap3 {50-52,306-308}
[0] MPI startup(): 16 1101464 ortce-gnrap3 {53-56,309-312}
[0] MPI startup(): 17 1101420 ortce-gnrap3 {57-59,313-315}
[0] MPI startup(): 18 1101390 ortce-gnrap3 {60-63,316-319}
[0] MPI startup(): 19 1101431 ortce-gnrap3 {64-67,320-323}
[0] MPI startup(): 20 1101429 ortce-gnrap3 {68-70,324-326}
[0] MPI startup(): 21 1101403 ortce-gnrap3 {71-74,327-330}
[0] MPI startup(): 22 1101401 ortce-gnrap3 {75-77,331-333}
[0] MPI startup(): 23 1101465 ortce-gnrap3 {78-81,334-337}
[0] MPI startup(): 24 1101402 ortce-gnrap3 {82-85,338-341}
[0] MPI startup(): 25 1101419 ortce-gnrap3 {86-88,342-344}
[0] MPI startup(): 26 1101432 ortce-gnrap3 {89-92,345-348}
[0] MPI startup(): 27 1101423 ortce-gnrap3 {93-96,349-352}
[0] MPI startup(): 28 1101435 ortce-gnrap3 {97-100,353-356}
[0] MPI startup(): 29 1101434 ortce-gnrap3 {101-104,357-360}
[0] MPI startup(): 30 1101415 ortce-gnrap3 {105-107,361-363}
[0] MPI startup(): 31 1101436 ortce-gnrap3 {108-111,364-367}
[0] MPI startup(): 32 1101391 ortce-gnrap3 {112-115,368-371}
[0] MPI startup(): 33 1101424 ortce-gnrap3 {116-119,372-375}
[0] MPI startup(): 34 1101438 ortce-gnrap3 {120-123,376-379}
[0] MPI startup(): 35 1101440 ortce-gnrap3 {124-127,380-383}
[0] MPI startup(): 36 1101449 ortce-gnrap3 {128-130,384-386}
[0] MPI startup(): 37 1101444 ortce-gnrap3 {131-133,387-389}
[0] MPI startup(): 38 1101443 ortce-gnrap3 {134-136,390-392}
[0] MPI startup(): 39 1101437 ortce-gnrap3 {137-140,393-396}
[0] MPI startup(): 40 1101448 ortce-gnrap3 {141-143,397-399}
[0] MPI startup(): 41 1101451 ortce-gnrap3 {144-146,400-402}
[0] MPI startup(): 42 1101425 ortce-gnrap3 {147-150,403-406}
[0] MPI startup(): 43 1101447 ortce-gnrap3 {151-153,407-409}
[0] MPI startup(): 44 1101454 ortce-gnrap3 {154-156,410-412}
[0] MPI startup(): 45 1101452 ortce-gnrap3 {157-160,413-416}
[0] MPI startup(): 46 1101458 ortce-gnrap3 {161-163,417-419}
[0] MPI startup(): 47 1101453 ortce-gnrap3 {164-166,420-422}
[0] MPI startup(): 48 1101456 ortce-gnrap3 {167-170,423-426}
[0] MPI startup(): 49 1101430 ortce-gnrap3 {171-173,427-429}
[0] MPI startup(): 50 1101455 ortce-gnrap3 {174-177,430-433}
[0] MPI startup(): 51 1101428 ortce-gnrap3 {178-180,434-436}
[0] MPI startup(): 52 1101467 ortce-gnrap3 {181-184,437-440}
[0] MPI startup(): 53 1101463 ortce-gnrap3 {185-187,441-443}
[0] MPI startup(): 54 1101386 ortce-gnrap3 {188-191,444-447}
[0] MPI startup(): 55 1101407 ortce-gnrap3 {192-195,448-451}
[0] MPI startup(): 56 1101389 ortce-gnrap3 {196-198,452-454}
[0] MPI startup(): 57 1101388 ortce-gnrap3 {199-202,455-458}
[0] MPI startup(): 58 1101387 ortce-gnrap3 {203-205,459-461}
[0] MPI startup(): 59 1101404 ortce-gnrap3 {206-209,462-465}
[0] MPI startup(): 60 1101405 ortce-gnrap3 {210-213,466-469}
[0] MPI startup(): 61 1101398 ortce-gnrap3 {214-216,470-472}
[0] MPI startup(): 62 1101394 ortce-gnrap3 {217-220,473-476}
[0] MPI startup(): 63 1101399 ortce-gnrap3 {221-224,477-480}
[0] MPI startup(): 64 1101395 ortce-gnrap3 {225-228,481-484}
[0] MPI startup(): 65 1101410 ortce-gnrap3 {229-232,485-488}
[0] MPI startup(): 66 1101406 ortce-gnrap3 {233-235,489-491}
[0] MPI startup(): 67 1101400 ortce-gnrap3 {236-239,492-495}
[0] MPI startup(): 68 1101446 ortce-gnrap3 {240-243,496-499}
[0] MPI startup(): 69 1101442 ortce-gnrap3 {244-247,500-503}
[0] MPI startup(): 70 1101461 ortce-gnrap3 {248-251,504-507}
[0] MPI startup(): 71 1101413 ortce-gnrap3 {252-255,508-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
6 by 3 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.032 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1101412 tid 1101412 thread 0 bound to OS proc set {3}
OMP: pid 1101409 tid 1101409 thread 0 bound to OS proc set {29}
OMP: pid 1101426 tid 1101426 thread 0 bound to OS proc set {33}
OMP: pid 1101449 tid 1101449 thread 0 bound to OS proc set {128}
OMP: pid 1101444 tid 1101444 thread 0 bound to OS proc set {131}
OMP: pid 1101437 tid 1101437 thread 0 bound to OS proc set {137}
OMP: pid 1101451 tid 1101451 thread 0 bound to OS proc set {144}
OMP: pid 1101425 tid 1101425 thread 0 bound to OS proc set {147}
OMP: pid 1101452 tid 1101452 thread 0 bound to OS proc set {157}
OMP: pid 1101458 tid 1101458 thread 0 bound to OS proc set {161}
OMP: pid 1101453 tid 1101453 thread 0 bound to OS proc set {164}
OMP: pid 1101456 tid 1101456 thread 0 bound to OS proc set {167}
OMP: pid 1101428 tid 1101428 thread 0 bound to OS proc set {178}
OMP: pid 1101463 tid 1101463 thread 0 bound to OS proc set {185}
OMP: pid 1101386 tid 1101386 thread 0 bound to OS proc set {188}
OMP: pid 1101388 tid 1101388 thread 0 bound to OS proc set {199}
OMP: pid 1101404 tid 1101404 thread 0 bound to OS proc set {206}
OMP: pid 1101406 tid 1101406 thread 0 bound to OS proc set {233}
OMP: pid 1101461 tid 1101461 thread 0 bound to OS proc set {248}
OMP: pid 1101413 tid 1101413 thread 0 bound to OS proc set {252}
OMP: pid 1101417 tid 1101417 thread 0 bound to OS proc set {0}
OMP: pid 1101422 tid 1101422 thread 0 bound to OS proc set {6}
OMP: pid 1101462 tid 1101462 thread 0 bound to OS proc set {9}
OMP: pid 1101541 tid 1101541 thread 0 bound to OS proc set {13}
OMP: pid 1101408 tid 1101408 thread 0 bound to OS proc set {16}
OMP: pid 1101418 tid 1101418 thread 0 bound to OS proc set {19}
OMP: pid 1101392 tid 1101392 thread 0 bound to OS proc set {23}
OMP: pid 1101396 tid 1101396 thread 0 bound to OS proc set {26}
OMP: pid 1101459 tid 1101459 thread 0 bound to OS proc set {36}
OMP: pid 1101427 tid 1101427 thread 0 bound to OS proc set {39}
OMP: pid 1101397 tid 1101397 thread 0 bound to OS proc set {43}
OMP: pid 1101411 tid 1101411 thread 0 bound to OS proc set {46}
OMP: pid 1101393 tid 1101393 thread 0 bound to OS proc set {50}
OMP: pid 1101464 tid 1101464 thread 0 bound to OS proc set {53}
OMP: pid 1101420 tid 1101420 thread 0 bound to OS proc set {57}
OMP: pid 1101390 tid 1101390 thread 0 bound to OS proc set {60}
OMP: pid 1101431 tid 1101431 thread 0 bound to OS proc set {64}
OMP: pid 1101429 tid 1101429 thread 0 bound to OS proc set {68}
OMP: pid 1101403 tid 1101403 thread 0 bound to OS proc set {71}
OMP: pid 1101401 tid 1101401 thread 0 bound to OS proc set {75}
OMP: pid 1101465 tid 1101465 thread 0 bound to OS proc set {78}
OMP: pid 1101402 tid 1101402 thread 0 bound to OS proc set {82}
OMP: pid 1101419 tid 1101419 thread 0 bound to OS proc set {86}
OMP: pid 1101432 tid 1101432 thread 0 bound to OS proc set {89}
OMP: pid 1101423 tid 1101423 thread 0 bound to OS proc set {93}
OMP: pid 1101435 tid 1101435 thread 0 bound to OS proc set {97}
OMP: pid 1101434 tid 1101434 thread 0 bound to OS proc set {101}
OMP: pid 1101415 tid 1101415 thread 0 bound to OS proc set {105}
OMP: pid 1101436 tid 1101436 thread 0 bound to OS proc set {108}
OMP: pid 1101391 tid 1101391 thread 0 bound to OS proc set {112}
OMP: pid 1101424 tid 1101424 thread 0 bound to OS proc set {116}
OMP: pid 1101438 tid 1101438 thread 0 bound to OS proc set {120}
OMP: pid 1101440 tid 1101440 thread 0 bound to OS proc set {124}
OMP: pid 1101443 tid 1101443 thread 0 bound to OS proc set {134}
OMP: pid 1101448 tid 1101448 thread 0 bound to OS proc set {141}
OMP: pid 1101447 tid 1101447 thread 0 bound to OS proc set {151}
OMP: pid 1101454 tid 1101454 thread 0 bound to OS proc set {154}
OMP: pid 1101430 tid 1101430 thread 0 bound to OS proc set {171}
OMP: pid 1101455 tid 1101455 thread 0 bound to OS proc set {174}
OMP: pid 1101467 tid 1101467 thread 0 bound to OS proc set {181}
OMP: pid 1101407 tid 1101407 thread 0 bound to OS proc set {192}
OMP: pid 1101389 tid 1101389 thread 0 bound to OS proc set {196}
OMP: pid 1101387 tid 1101387 thread 0 bound to OS proc set {203}
OMP: pid 1101405 tid 1101405 thread 0 bound to OS proc set {210}
OMP: pid 1101398 tid 1101398 thread 0 bound to OS proc set {214}
OMP: pid 1101394 tid 1101394 thread 0 bound to OS proc set {217}
OMP: pid 1101399 tid 1101399 thread 0 bound to OS proc set {221}
OMP: pid 1101395 tid 1101395 thread 0 bound to OS proc set {225}
OMP: pid 1101410 tid 1101410 thread 0 bound to OS proc set {229}
OMP: pid 1101400 tid 1101400 thread 0 bound to OS proc set {236}
OMP: pid 1101446 tid 1101446 thread 0 bound to OS proc set {240}
OMP: pid 1101442 tid 1101442 thread 0 bound to OS proc set {244}
Per MPI rank memory allocation (min/avg/max) = 3863 | 3958 | 4030 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 1.38793 on 72 procs for 10 steps with 32768000 atoms
Performance: 3.113 ns/day, 7.711 hours/ns, 7.205 timesteps/s, 236.093 Matom-step/s
99.1% CPU use with 72 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0579 | 1.0722 | 1.0912 | 0.7 | 77.25
Neigh | 0.072084 | 0.077717 | 0.080932 | 0.8 | 5.60
Comm | 0.10214 | 0.11466 | 0.13375 | 2.2 | 8.26
Output | 0.0020973 | 0.0028242 | 0.0035043 | 0.6 | 0.20
Modify | 0.075575 | 0.086921 | 0.096378 | 2.0 | 6.26
Other | | 0.03357 | | | 2.42
Nlocal: 455111 ave 458013 max 453525 min
Histogram: 32 0 0 0 8 24 0 0 0 8
Nghost: 102563 ave 105320 max 97438 min
Histogram: 8 0 0 0 24 8 0 0 0 32
Neighs: 1.71312e+07 ave 1.72531e+07 max 1.70457e+07 min
Histogram: 8 16 5 5 10 12 8 0 4 4
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 3866 | 3960 | 4033 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 73.7404 on 72 procs for 500 steps with 32768000 atoms
Performance: 2.929 ns/day, 8.193 hours/ns, 6.781 timesteps/s, 222.185 Matom-step/s
99.9% CPU use with 72 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.039 | 54.374 | 54.613 | 1.6 | 73.74
Neigh | 6.0667 | 6.1627 | 6.5622 | 2.9 | 8.36
Comm | 6.5501 | 6.9869 | 7.4324 | 8.9 | 9.48
Output | 0.023077 | 0.026902 | 0.030937 | 1.1 | 0.04
Modify | 4.214 | 4.6251 | 5.0755 | 13.2 | 6.27
Other | | 1.565 | | | 2.12
Nlocal: 455111 ave 458265 max 452915 min
Histogram: 8 19 5 0 6 23 3 0 0 8
Nghost: 102328 ave 105793 max 97183 min
Histogram: 8 0 0 2 27 3 0 1 19 12
Neighs: 1.71791e+07 ave 1.73099e+07 max 1.70791e+07 min
Histogram: 5 9 12 4 12 14 8 0 4 4
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:01:15
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_1 #
#################################################################################################################################################################################################################
* Info: Detected 96 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
[0] MPI startup(): 5 0 eno1
[0] MPI startup(): 6 0 eno1
[0] MPI startup(): 7 0 eno1
[0] MPI startup(): 8 0 eno1
[0] MPI startup(): 9 0 eno1
[0] MPI startup(): 10 0 eno1
[0] MPI startup(): 11 0 eno1
[0] MPI startup(): 12 0 eno1
[0] MPI startup(): 13 0 eno1
[0] MPI startup(): 14 0 eno1
[0] MPI startup(): 15 0 eno1
[0] MPI startup(): 16 0 eno1
[0] MPI startup(): 17 0 eno1
[0] MPI startup(): 18 0 eno1
[0] MPI startup(): 19 0 eno1
[0] MPI startup(): 20 0 eno1
[0] MPI startup(): 21 0 eno1
[0] MPI startup(): 22 0 eno1
[0] MPI startup(): 23 0 eno1
[0] MPI startup(): 24 0 eno1
[0] MPI startup(): 25 0 eno1
[0] MPI startup(): 26 0 eno1
[0] MPI startup(): 27 0 eno1
[0] MPI startup(): 28 0 eno1
[0] MPI startup(): 29 0 eno1
[0] MPI startup(): 30 0 eno1
[0] MPI startup(): 31 0 eno1
[0] MPI startup(): 32 0 eno1
[0] MPI startup(): 33 0 eno1
[0] MPI startup(): 34 0 eno1
[0] MPI startup(): 35 0 eno1
[0] MPI startup(): 36 0 eno1
[0] MPI startup(): 37 0 eno1
[0] MPI startup(): 38 0 eno1
[0] MPI startup(): 39 0 eno1
[0] MPI startup(): 40 0 eno1
[0] MPI startup(): 41 0 eno1
[0] MPI startup(): 42 0 eno1
[0] MPI startup(): 43 0 eno1
[0] MPI startup(): 44 0 eno1
[0] MPI startup(): 45 0 eno1
[0] MPI startup(): 46 0 eno1
[0] MPI startup(): 47 0 eno1
[0] MPI startup(): 48 0 eno1
[0] MPI startup(): 49 0 eno1
[0] MPI startup(): 50 0 eno1
[0] MPI startup(): 51 0 eno1
[0] MPI startup(): 52 0 eno1
[0] MPI startup(): 53 0 eno1
[0] MPI startup(): 54 0 eno1
[0] MPI startup(): 55 0 eno1
[0] MPI startup(): 56 0 eno1
[0] MPI startup(): 57 0 eno1
[0] MPI startup(): 58 0 eno1
[0] MPI startup(): 59 0 eno1
[0] MPI startup(): 60 0 eno1
[0] MPI startup(): 61 0 eno1
[0] MPI startup(): 62 0 eno1
[0] MPI startup(): 63 0 eno1
[0] MPI startup(): 64 0 eno1
[0] MPI startup(): 65 0 eno1
[0] MPI startup(): 66 0 eno1
[0] MPI startup(): 67 0 eno1
[0] MPI startup(): 68 0 eno1
[0] MPI startup(): 69 0 eno1
[0] MPI startup(): 70 0 eno1
[0] MPI startup(): 71 0 eno1
[0] MPI startup(): 72 0 eno1
[0] MPI startup(): 73 0 eno1
[0] MPI startup(): 74 0 eno1
[0] MPI startup(): 75 0 eno1
[0] MPI startup(): 76 0 eno1
[0] MPI startup(): 77 0 eno1
[0] MPI startup(): 78 0 eno1
[0] MPI startup(): 79 0 eno1
[0] MPI startup(): 80 0 eno1
[0] MPI startup(): 81 0 eno1
[0] MPI startup(): 82 0 eno1
[0] MPI startup(): 83 0 eno1
[0] MPI startup(): 84 0 eno1
[0] MPI startup(): 85 0 eno1
[0] MPI startup(): 86 0 eno1
[0] MPI startup(): 87 0 eno1
[0] MPI startup(): 88 0 eno1
[0] MPI startup(): 89 0 eno1
[0] MPI startup(): 90 0 eno1
[0] MPI startup(): 91 0 eno1
[0] MPI startup(): 92 0 eno1
[0] MPI startup(): 93 0 eno1
[0] MPI startup(): 94 0 eno1
[0] MPI startup(): 95 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1102844 ortce-gnrap3 {0-1,256-257}
[0] MPI startup(): 1 1102952 ortce-gnrap3 {2-4,258-260}
[0] MPI startup(): 2 1102754 ortce-gnrap3 {5-6,261-262}
[0] MPI startup(): 3 1102775 ortce-gnrap3 {7-9,263-265}
[0] MPI startup(): 4 1102790 ortce-gnrap3 {10-11,266-267}
[0] MPI startup(): 5 1102776 ortce-gnrap3 {12-14,268-270}
[0] MPI startup(): 6 1102758 ortce-gnrap3 {15-16,271-272}
[0] MPI startup(): 7 1102762 ortce-gnrap3 {17-19,273-275}
[0] MPI startup(): 8 1102781 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 9 1102784 ortce-gnrap3 {22-24,278-280}
[0] MPI startup(): 10 1102852 ortce-gnrap3 {25-26,281-282}
[0] MPI startup(): 11 1102755 ortce-gnrap3 {27-29,283-285}
[0] MPI startup(): 12 1102769 ortce-gnrap3 {30-31,286-287}
[0] MPI startup(): 13 1102792 ortce-gnrap3 {32-34,288-290}
[0] MPI startup(): 14 1102791 ortce-gnrap3 {35-36,291-292}
[0] MPI startup(): 15 1102780 ortce-gnrap3 {37-39,293-295}
[0] MPI startup(): 16 1102850 ortce-gnrap3 {40-42,296-298}
[0] MPI startup(): 17 1102798 ortce-gnrap3 {43-44,299-300}
[0] MPI startup(): 18 1102768 ortce-gnrap3 {45-47,301-303}
[0] MPI startup(): 19 1102761 ortce-gnrap3 {48-50,304-306}
[0] MPI startup(): 20 1102767 ortce-gnrap3 {51-52,307-308}
[0] MPI startup(): 21 1102752 ortce-gnrap3 {53-55,309-311}
[0] MPI startup(): 22 1102839 ortce-gnrap3 {56-58,312-314}
[0] MPI startup(): 23 1102794 ortce-gnrap3 {59-60,315-316}
[0] MPI startup(): 24 1102751 ortce-gnrap3 {61-63,317-319}
[0] MPI startup(): 25 1102807 ortce-gnrap3 {64-66,320-322}
[0] MPI startup(): 26 1102819 ortce-gnrap3 {67-68,323-324}
[0] MPI startup(): 27 1102801 ortce-gnrap3 {69-71,325-327}
[0] MPI startup(): 28 1102818 ortce-gnrap3 {72-74,328-330}
[0] MPI startup(): 29 1102771 ortce-gnrap3 {75-76,331-332}
[0] MPI startup(): 30 1102821 ortce-gnrap3 {77-79,333-335}
[0] MPI startup(): 31 1102763 ortce-gnrap3 {80-82,336-338}
[0] MPI startup(): 32 1102795 ortce-gnrap3 {83-85,339-341}
[0] MPI startup(): 33 1102822 ortce-gnrap3 {86-87,342-343}
[0] MPI startup(): 34 1102766 ortce-gnrap3 {88-90,344-346}
[0] MPI startup(): 35 1102811 ortce-gnrap3 {91-93,347-349}
[0] MPI startup(): 36 1102806 ortce-gnrap3 {94-96,350-352}
[0] MPI startup(): 37 1102820 ortce-gnrap3 {97-99,353-355}
[0] MPI startup(): 38 1102802 ortce-gnrap3 {100-101,356-357}
[0] MPI startup(): 39 1102825 ortce-gnrap3 {102-104,358-360}
[0] MPI startup(): 40 1102826 ortce-gnrap3 {105-107,361-363}
[0] MPI startup(): 41 1102824 ortce-gnrap3 {108-110,364-366}
[0] MPI startup(): 42 1102827 ortce-gnrap3 {111-113,367-369}
[0] MPI startup(): 43 1102808 ortce-gnrap3 {114-115,370-371}
[0] MPI startup(): 44 1102833 ortce-gnrap3 {116-118,372-374}
[0] MPI startup(): 45 1102829 ortce-gnrap3 {119-121,375-377}
[0] MPI startup(): 46 1102834 ortce-gnrap3 {122-124,378-380}
[0] MPI startup(): 47 1102817 ortce-gnrap3 {125-127,381-383}
[0] MPI startup(): 48 1102838 ortce-gnrap3 {128-129,384-385}
[0] MPI startup(): 49 1102841 ortce-gnrap3 {130-132,386-388}
[0] MPI startup(): 50 1102760 ortce-gnrap3 {133-134,389-390}
[0] MPI startup(): 51 1102836 ortce-gnrap3 {135-137,391-393}
[0] MPI startup(): 52 1102843 ortce-gnrap3 {138-139,394-395}
[0] MPI startup(): 53 1102846 ortce-gnrap3 {140-142,396-398}
[0] MPI startup(): 54 1102851 ortce-gnrap3 {143-144,399-400}
[0] MPI startup(): 55 1102855 ortce-gnrap3 {145-147,401-403}
[0] MPI startup(): 56 1102847 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 57 1102853 ortce-gnrap3 {150-152,406-408}
[0] MPI startup(): 58 1102848 ortce-gnrap3 {153-154,409-410}
[0] MPI startup(): 59 1102849 ortce-gnrap3 {155-157,411-413}
[0] MPI startup(): 60 1102859 ortce-gnrap3 {158-159,414-415}
[0] MPI startup(): 61 1102857 ortce-gnrap3 {160-162,416-418}
[0] MPI startup(): 62 1102749 ortce-gnrap3 {163-164,419-420}
[0] MPI startup(): 63 1102858 ortce-gnrap3 {165-167,421-423}
[0] MPI startup(): 64 1102860 ortce-gnrap3 {168-170,424-426}
[0] MPI startup(): 65 1102753 ortce-gnrap3 {171-172,427-428}
[0] MPI startup(): 66 1102756 ortce-gnrap3 {173-175,429-431}
[0] MPI startup(): 67 1102759 ortce-gnrap3 {176-178,432-434}
[0] MPI startup(): 68 1102750 ortce-gnrap3 {179-180,435-436}
[0] MPI startup(): 69 1102774 ortce-gnrap3 {181-183,437-439}
[0] MPI startup(): 70 1102765 ortce-gnrap3 {184-186,440-442}
[0] MPI startup(): 71 1102779 ortce-gnrap3 {187-188,443-444}
[0] MPI startup(): 72 1102764 ortce-gnrap3 {189-191,445-447}
[0] MPI startup(): 73 1102832 ortce-gnrap3 {192-194,448-450}
[0] MPI startup(): 74 1102783 ortce-gnrap3 {195-196,451-452}
[0] MPI startup(): 75 1102786 ortce-gnrap3 {197-199,453-455}
[0] MPI startup(): 76 1102793 ortce-gnrap3 {200-202,456-458}
[0] MPI startup(): 77 1102787 ortce-gnrap3 {203-204,459-460}
[0] MPI startup(): 78 1102789 ortce-gnrap3 {205-207,461-463}
[0] MPI startup(): 79 1102796 ortce-gnrap3 {208-210,464-466}
[0] MPI startup(): 80 1102785 ortce-gnrap3 {211-213,467-469}
[0] MPI startup(): 81 1102805 ortce-gnrap3 {214-215,470-471}
[0] MPI startup(): 82 1102803 ortce-gnrap3 {216-218,472-474}
[0] MPI startup(): 83 1102812 ortce-gnrap3 {219-221,475-477}
[0] MPI startup(): 84 1102800 ortce-gnrap3 {222-224,478-480}
[0] MPI startup(): 85 1102770 ortce-gnrap3 {225-227,481-483}
[0] MPI startup(): 86 1102810 ortce-gnrap3 {228-229,484-485}
[0] MPI startup(): 87 1102773 ortce-gnrap3 {230-232,486-488}
[0] MPI startup(): 88 1102814 ortce-gnrap3 {233-235,489-491}
[0] MPI startup(): 89 1102854 ortce-gnrap3 {236-238,492-494}
[0] MPI startup(): 90 1102772 ortce-gnrap3 {239-241,495-497}
[0] MPI startup(): 91 1102816 ortce-gnrap3 {242-243,498-499}
[0] MPI startup(): 92 1102809 ortce-gnrap3 {244-246,500-502}
[0] MPI startup(): 93 1102757 ortce-gnrap3 {247-249,503-505}
[0] MPI startup(): 94 1102815 ortce-gnrap3 {250-252,506-508}
[0] MPI startup(): 95 1102777 ortce-gnrap3 {253-255,509-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
6 by 4 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.026 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1102844 tid 1102844 thread 0 bound to OS proc set {0}
OMP: pid 1102790 tid 1102790 thread 0 bound to OS proc set {10}
OMP: pid 1102776 tid 1102776 thread 0 bound to OS proc set {12}
OMP: pid 1102784 tid 1102784 thread 0 bound to OS proc set {22}
OMP: pid 1102755 tid 1102755 thread 0 bound to OS proc set {27}
OMP: pid 1102761 tid 1102761 thread 0 bound to OS proc set {48}
OMP: pid 1102794 tid 1102794 thread 0 bound to OS proc set {59}
OMP: pid 1102819 tid 1102819 thread 0 bound to OS proc set {67}
OMP: pid 1102822 tid 1102822 thread 0 bound to OS proc set {86}
OMP: pid 1102766 tid 1102766 thread 0 bound to OS proc set {88}
OMP: pid 1102806 tid 1102806 thread 0 bound to OS proc set {94}
OMP: pid 1102826 tid 1102826 thread 0 bound to OS proc set {105}
OMP: pid 1102829 tid 1102829 thread 0 bound to OS proc set {119}
OMP: pid 1102760 tid 1102760 thread 0 bound to OS proc set {133}
OMP: pid 1102843 tid 1102843 thread 0 bound to OS proc set {138}
OMP: pid 1102848 tid 1102848 thread 0 bound to OS proc set {153}
OMP: pid 1102858 tid 1102858 thread 0 bound to OS proc set {165}
OMP: pid 1102753 tid 1102753 thread 0 bound to OS proc set {171}
OMP: pid 1102759 tid 1102759 thread 0 bound to OS proc set {176}
OMP: pid 1102750 tid 1102750 thread 0 bound to OS proc set {179}
OMP: pid 1102832 tid 1102832 thread 0 bound to OS proc set {192}
OMP: pid 1102783 tid 1102783 thread 0 bound to OS proc set {195}
OMP: pid 1102789 tid 1102789 thread 0 bound to OS proc set {205}
OMP: pid 1102814 tid 1102814 thread 0 bound to OS proc set {233}
OMP: pid 1102952 tid 1102952 thread 0 bound to OS proc set {2}
OMP: pid 1102754 tid 1102754 thread 0 bound to OS proc set {5}
OMP: pid 1102775 tid 1102775 thread 0 bound to OS proc set {7}
OMP: pid 1102758 tid 1102758 thread 0 bound to OS proc set {15}
OMP: pid 1102762 tid 1102762 thread 0 bound to OS proc set {17}
OMP: pid 1102781 tid 1102781 thread 0 bound to OS proc set {20}
OMP: pid 1102852 tid 1102852 thread 0 bound to OS proc set {25}
OMP: pid 1102769 tid 1102769 thread 0 bound to OS proc set {30}
OMP: pid 1102792 tid 1102792 thread 0 bound to OS proc set {32}
OMP: pid 1102791 tid 1102791 thread 0 bound to OS proc set {35}
OMP: pid 1102780 tid 1102780 thread 0 bound to OS proc set {37}
OMP: pid 1102850 tid 1102850 thread 0 bound to OS proc set {40}
OMP: pid 1102798 tid 1102798 thread 0 bound to OS proc set {43}
OMP: pid 1102768 tid 1102768 thread 0 bound to OS proc set {45}
OMP: pid 1102767 tid 1102767 thread 0 bound to OS proc set {51}
OMP: pid 1102752 tid 1102752 thread 0 bound to OS proc set {53}
OMP: pid 1102839 tid 1102839 thread 0 bound to OS proc set {56}
OMP: pid 1102751 tid 1102751 thread 0 bound to OS proc set {61}
OMP: pid 1102807 tid 1102807 thread 0 bound to OS proc set {64}
OMP: pid 1102801 tid 1102801 thread 0 bound to OS proc set {69}
OMP: pid 1102818 tid 1102818 thread 0 bound to OS proc set {72}
OMP: pid 1102771 tid 1102771 thread 0 bound to OS proc set {75}
OMP: pid 1102821 tid 1102821 thread 0 bound to OS proc set {77}
OMP: pid 1102763 tid 1102763 thread 0 bound to OS proc set {80}
OMP: pid 1102795 tid 1102795 thread 0 bound to OS proc set {83}
OMP: pid 1102811 tid 1102811 thread 0 bound to OS proc set {91}
OMP: pid 1102820 tid 1102820 thread 0 bound to OS proc set {97}
OMP: pid 1102802 tid 1102802 thread 0 bound to OS proc set {100}
OMP: pid 1102825 tid 1102825 thread 0 bound to OS proc set {102}
OMP: pid 1102824 tid 1102824 thread 0 bound to OS proc set {108}
OMP: pid 1102827 tid 1102827 thread 0 bound to OS proc set {111}
OMP: pid 1102808 tid 1102808 thread 0 bound to OS proc set {114}
OMP: pid 1102833 tid 1102833 thread 0 bound to OS proc set {116}
OMP: pid 1102834 tid 1102834 thread 0 bound to OS proc set {122}
OMP: pid 1102817 tid 1102817 thread 0 bound to OS proc set {125}
OMP: pid 1102838 tid 1102838 thread 0 bound to OS proc set {128}
OMP: pid 1102841 tid 1102841 thread 0 bound to OS proc set {130}
OMP: pid 1102836 tid 1102836 thread 0 bound to OS proc set {135}
OMP: pid 1102846 tid 1102846 thread 0 bound to OS proc set {140}
OMP: pid 1102851 tid 1102851 thread 0 bound to OS proc set {143}
OMP: pid 1102855 tid 1102855 thread 0 bound to OS proc set {145}
OMP: pid 1102847 tid 1102847 thread 0 bound to OS proc set {148}
OMP: pid 1102853 tid 1102853 thread 0 bound to OS proc set {150}
OMP: pid 1102849 tid 1102849 thread 0 bound to OS proc set {155}
OMP: pid 1102859 tid 1102859 thread 0 bound to OS proc set {158}
OMP: pid 1102857 tid 1102857 thread 0 bound to OS proc set {160}
OMP: pid 1102749 tid 1102749 thread 0 bound to OS proc set {163}
OMP: pid 1102860 tid 1102860 thread 0 bound to OS proc set {168}
OMP: pid 1102756 tid 1102756 thread 0 bound to OS proc set {173}
OMP: pid 1102774 tid 1102774 thread 0 bound to OS proc set {181}
OMP: pid 1102765 tid 1102765 thread 0 bound to OS proc set {184}
OMP: pid 1102779 tid 1102779 thread 0 bound to OS proc set {187}
OMP: pid 1102764 tid 1102764 thread 0 bound to OS proc set {189}
OMP: pid 1102786 tid 1102786 thread 0 bound to OS proc set {197}
OMP: pid 1102793 tid 1102793 thread 0 bound to OS proc set {200}
OMP: pid 1102787 tid 1102787 thread 0 bound to OS proc set {203}
OMP: pid 1102796 tid 1102796 thread 0 bound to OS proc set {208}
OMP: pid 1102785 tid 1102785 thread 0 bound to OS proc set {211}
OMP: pid 1102805 tid 1102805 thread 0 bound to OS proc set {214}
OMP: pid 1102803 tid 1102803 thread 0 bound to OS proc set {216}
OMP: pid 1102812 tid 1102812 thread 0 bound to OS proc set {219}
OMP: pid 1102800 tid 1102800 thread 0 bound to OS proc set {222}
OMP: pid 1102770 tid 1102770 thread 0 bound to OS proc set {225}
OMP: pid 1102810 tid 1102810 thread 0 bound to OS proc set {228}
OMP: pid 1102773 tid 1102773 thread 0 bound to OS proc set {230}
OMP: pid 1102854 tid 1102854 thread 0 bound to OS proc set {236}
OMP: pid 1102772 tid 1102772 thread 0 bound to OS proc set {239}
OMP: pid 1102816 tid 1102816 thread 0 bound to OS proc set {242}
OMP: pid 1102809 tid 1102809 thread 0 bound to OS proc set {244}
OMP: pid 1102757 tid 1102757 thread 0 bound to OS proc set {247}
OMP: pid 1102815 tid 1102815 thread 0 bound to OS proc set {250}
OMP: pid 1102777 tid 1102777 thread 0 bound to OS proc set {253}
Per MPI rank memory allocation (min/avg/max) = 2885 | 2973 | 3054 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 1.07747 on 96 procs for 10 steps with 32768000 atoms
Performance: 4.009 ns/day, 5.986 hours/ns, 9.281 timesteps/s, 304.121 Matom-step/s
99.6% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.80432 | 0.81707 | 0.83143 | 0.6 | 75.83
Neigh | 0.054396 | 0.055884 | 0.058341 | 0.4 | 5.19
Comm | 0.084618 | 0.095955 | 0.11506 | 2.3 | 8.91
Output | 0.0016911 | 0.0021358 | 0.0027851 | 0.5 | 0.20
Modify | 0.069479 | 0.081167 | 0.090087 | 1.8 | 7.53
Other | | 0.02525 | | | 2.34
Nlocal: 341333 ave 342574 max 340648 min
Histogram: 45 19 0 0 0 0 0 0 13 19
Nghost: 87167.4 ave 88307 max 85075 min
Histogram: 32 0 0 0 0 0 0 0 1 63
Neighs: 1.28484e+07 ave 1.29035e+07 max 1.2809e+07 min
Histogram: 16 16 17 13 2 0 4 11 2 15
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2885 | 2973 | 3055 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 57.711 on 96 procs for 500 steps with 32768000 atoms
Performance: 3.743 ns/day, 6.412 hours/ns, 8.664 timesteps/s, 283.897 Matom-step/s
99.9% CPU use with 96 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.078 | 41.45 | 41.587 | 1.3 | 71.82
Neigh | 4.6425 | 4.7187 | 5.1008 | 3.2 | 8.18
Comm | 5.6221 | 5.9092 | 6.2353 | 7.3 | 10.24
Output | 0.020116 | 0.024152 | 0.02808 | 1.1 | 0.04
Modify | 4.094 | 4.4653 | 4.8047 | 11.0 | 7.74
Other | | 1.143 | | | 1.98
Nlocal: 341333 ave 342794 max 340344 min
Histogram: 13 20 22 9 0 0 3 6 15 8
Nghost: 87081.4 ave 88642 max 84850 min
Histogram: 16 13 3 0 0 0 4 18 29 13
Neighs: 1.28843e+07 ave 1.29513e+07 max 1.28331e+07 min
Histogram: 8 12 18 18 8 2 7 11 6 6
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:59
Info: 17/96 lprof instances finished
Info: 18/96 lprof instances finished
Info: 19/96 lprof instances finished
Info: 20/96 lprof instances finished
Info: 22/96 lprof instances finished
Info: 26/96 lprof instances finished
Info: 29/96 lprof instances finished
Info: 77/96 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_2 #
#################################################################################################################################################################################################################
* Info: Detected 120 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
[0] MPI startup(): 5 0 eno1
[0] MPI startup(): 6 0 eno1
[0] MPI startup(): 7 0 eno1
[0] MPI startup(): 8 0 eno1
[0] MPI startup(): 9 0 eno1
[0] MPI startup(): 10 0 eno1
[0] MPI startup(): 11 0 eno1
[0] MPI startup(): 12 0 eno1
[0] MPI startup(): 13 0 eno1
[0] MPI startup(): 14 0 eno1
[0] MPI startup(): 15 0 eno1
[0] MPI startup(): 16 0 eno1
[0] MPI startup(): 17 0 eno1
[0] MPI startup(): 18 0 eno1
[0] MPI startup(): 19 0 eno1
[0] MPI startup(): 20 0 eno1
[0] MPI startup(): 21 0 eno1
[0] MPI startup(): 22 0 eno1
[0] MPI startup(): 23 0 eno1
[0] MPI startup(): 24 0 eno1
[0] MPI startup(): 25 0 eno1
[0] MPI startup(): 26 0 eno1
[0] MPI startup(): 27 0 eno1
[0] MPI startup(): 28 0 eno1
[0] MPI startup(): 29 0 eno1
[0] MPI startup(): 30 0 eno1
[0] MPI startup(): 31 0 eno1
[0] MPI startup(): 32 0 eno1
[0] MPI startup(): 33 0 eno1
[0] MPI startup(): 34 0 eno1
[0] MPI startup(): 35 0 eno1
[0] MPI startup(): 36 0 eno1
[0] MPI startup(): 37 0 eno1
[0] MPI startup(): 38 0 eno1
[0] MPI startup(): 39 0 eno1
[0] MPI startup(): 40 0 eno1
[0] MPI startup(): 41 0 eno1
[0] MPI startup(): 42 0 eno1
[0] MPI startup(): 43 0 eno1
[0] MPI startup(): 44 0 eno1
[0] MPI startup(): 45 0 eno1
[0] MPI startup(): 46 0 eno1
[0] MPI startup(): 47 0 eno1
[0] MPI startup(): 48 0 eno1
[0] MPI startup(): 49 0 eno1
[0] MPI startup(): 50 0 eno1
[0] MPI startup(): 51 0 eno1
[0] MPI startup(): 52 0 eno1
[0] MPI startup(): 53 0 eno1
[0] MPI startup(): 54 0 eno1
[0] MPI startup(): 55 0 eno1
[0] MPI startup(): 56 0 eno1
[0] MPI startup(): 57 0 eno1
[0] MPI startup(): 58 0 eno1
[0] MPI startup(): 59 0 eno1
[0] MPI startup(): 60 0 eno1
[0] MPI startup(): 61 0 eno1
[0] MPI startup(): 62 0 eno1
[0] MPI startup(): 63 0 eno1
[0] MPI startup(): 64 0 eno1
[0] MPI startup(): 65 0 eno1
[0] MPI startup(): 66 0 eno1
[0] MPI startup(): 67 0 eno1
[0] MPI startup(): 68 0 eno1
[0] MPI startup(): 69 0 eno1
[0] MPI startup(): 70 0 eno1
[0] MPI startup(): 71 0 eno1
[0] MPI startup(): 72 0 eno1
[0] MPI startup(): 73 0 eno1
[0] MPI startup(): 74 0 eno1
[0] MPI startup(): 75 0 eno1
[0] MPI startup(): 76 0 eno1
[0] MPI startup(): 77 0 eno1
[0] MPI startup(): 78 0 eno1
[0] MPI startup(): 79 0 eno1
[0] MPI startup(): 80 0 eno1
[0] MPI startup(): 81 0 eno1
[0] MPI startup(): 82 0 eno1
[0] MPI startup(): 83 0 eno1
[0] MPI startup(): 84 0 eno1
[0] MPI startup(): 85 0 eno1
[0] MPI startup(): 86 0 eno1
[0] MPI startup(): 87 0 eno1
[0] MPI startup(): 88 0 eno1
[0] MPI startup(): 89 0 eno1
[0] MPI startup(): 90 0 eno1
[0] MPI startup(): 91 0 eno1
[0] MPI startup(): 92 0 eno1
[0] MPI startup(): 93 0 eno1
[0] MPI startup(): 94 0 eno1
[0] MPI startup(): 95 0 eno1
[0] MPI startup(): 96 0 eno1
[0] MPI startup(): 97 0 eno1
[0] MPI startup(): 98 0 eno1
[0] MPI startup(): 99 0 eno1
[0] MPI startup(): 100 0 eno1
[0] MPI startup(): 101 0 eno1
[0] MPI startup(): 102 0 eno1
[0] MPI startup(): 103 0 eno1
[0] MPI startup(): 104 0 eno1
[0] MPI startup(): 105 0 eno1
[0] MPI startup(): 106 0 eno1
[0] MPI startup(): 107 0 eno1
[0] MPI startup(): 108 0 eno1
[0] MPI startup(): 109 0 eno1
[0] MPI startup(): 110 0 eno1
[0] MPI startup(): 111 0 eno1
[0] MPI startup(): 112 0 eno1
[0] MPI startup(): 113 0 eno1
[0] MPI startup(): 114 0 eno1
[0] MPI startup(): 115 0 eno1
[0] MPI startup(): 116 0 eno1
[0] MPI startup(): 117 0 eno1
[0] MPI startup(): 118 0 eno1
[0] MPI startup(): 119 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1105025 ortce-gnrap3 {0-1,256-257}
[0] MPI startup(): 1 1105094 ortce-gnrap3 {2-3,258-259}
[0] MPI startup(): 2 1105087 ortce-gnrap3 {4-5,260-261}
[0] MPI startup(): 3 1105095 ortce-gnrap3 {6-7,262-263}
[0] MPI startup(): 4 1105030 ortce-gnrap3 {8-9,264-265}
[0] MPI startup(): 5 1105031 ortce-gnrap3 {10-11,266-267}
[0] MPI startup(): 6 1105024 ortce-gnrap3 {12-13,268-269}
[0] MPI startup(): 7 1105076 ortce-gnrap3 {14-15,270-271}
[0] MPI startup(): 8 1105096 ortce-gnrap3 {16-17,272-273}
[0] MPI startup(): 9 1105098 ortce-gnrap3 {18-19,274-275}
[0] MPI startup(): 10 1105085 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 11 1105083 ortce-gnrap3 {22-23,278-279}
[0] MPI startup(): 12 1105093 ortce-gnrap3 {24-25,280-281}
[0] MPI startup(): 13 1105254 ortce-gnrap3 {26-27,282-283}
[0] MPI startup(): 14 1105092 ortce-gnrap3 {28-29,284-285}
[0] MPI startup(): 15 1105082 ortce-gnrap3 {30-31,286-287}
[0] MPI startup(): 16 1105091 ortce-gnrap3 {32-33,288-289}
[0] MPI startup(): 17 1105089 ortce-gnrap3 {34-35,290-291}
[0] MPI startup(): 18 1105023 ortce-gnrap3 {36-37,292-293}
[0] MPI startup(): 19 1105028 ortce-gnrap3 {38-39,294-295}
[0] MPI startup(): 20 1105090 ortce-gnrap3 {40-42,296-298}
[0] MPI startup(): 21 1105081 ortce-gnrap3 {43-44,299-300}
[0] MPI startup(): 22 1105075 ortce-gnrap3 {45-46,301-302}
[0] MPI startup(): 23 1105079 ortce-gnrap3 {47-48,303-304}
[0] MPI startup(): 24 1105071 ortce-gnrap3 {49-50,305-306}
[0] MPI startup(): 25 1105056 ortce-gnrap3 {51-52,307-308}
[0] MPI startup(): 26 1105080 ortce-gnrap3 {53-54,309-310}
[0] MPI startup(): 27 1105072 ortce-gnrap3 {55-57,311-313}
[0] MPI startup(): 28 1105049 ortce-gnrap3 {58-59,314-315}
[0] MPI startup(): 29 1105077 ortce-gnrap3 {60-61,316-317}
[0] MPI startup(): 30 1105046 ortce-gnrap3 {62-63,318-319}
[0] MPI startup(): 31 1105055 ortce-gnrap3 {64-65,320-321}
[0] MPI startup(): 32 1105045 ortce-gnrap3 {66-67,322-323}
[0] MPI startup(): 33 1105073 ortce-gnrap3 {68-69,324-325}
[0] MPI startup(): 34 1105066 ortce-gnrap3 {70-72,326-328}
[0] MPI startup(): 35 1105050 ortce-gnrap3 {73-74,329-330}
[0] MPI startup(): 36 1105068 ortce-gnrap3 {75-76,331-332}
[0] MPI startup(): 37 1105101 ortce-gnrap3 {77-78,333-334}
[0] MPI startup(): 38 1105110 ortce-gnrap3 {79-80,335-336}
[0] MPI startup(): 39 1105061 ortce-gnrap3 {81-82,337-338}
[0] MPI startup(): 40 1105074 ortce-gnrap3 {83-85,339-341}
[0] MPI startup(): 41 1105116 ortce-gnrap3 {86-87,342-343}
[0] MPI startup(): 42 1105104 ortce-gnrap3 {88-89,344-345}
[0] MPI startup(): 43 1105107 ortce-gnrap3 {90-91,346-347}
[0] MPI startup(): 44 1105108 ortce-gnrap3 {92-93,348-349}
[0] MPI startup(): 45 1105119 ortce-gnrap3 {94-96,350-352}
[0] MPI startup(): 46 1105112 ortce-gnrap3 {97-98,353-354}
[0] MPI startup(): 47 1105122 ortce-gnrap3 {99-100,355-356}
[0] MPI startup(): 48 1105125 ortce-gnrap3 {101-102,357-358}
[0] MPI startup(): 49 1105129 ortce-gnrap3 {103-104,359-360}
[0] MPI startup(): 50 1105004 ortce-gnrap3 {105-107,361-363}
[0] MPI startup(): 51 1105005 ortce-gnrap3 {108-109,364-365}
[0] MPI startup(): 52 1105136 ortce-gnrap3 {110-111,366-367}
[0] MPI startup(): 53 1105131 ortce-gnrap3 {112-113,368-369}
[0] MPI startup(): 54 1105006 ortce-gnrap3 {114-115,370-371}
[0] MPI startup(): 55 1105003 ortce-gnrap3 {116-118,372-374}
[0] MPI startup(): 56 1105103 ortce-gnrap3 {119-120,375-376}
[0] MPI startup(): 57 1105008 ortce-gnrap3 {121-122,377-378}
[0] MPI startup(): 58 1105007 ortce-gnrap3 {123-124,379-380}
[0] MPI startup(): 59 1105018 ortce-gnrap3 {125-127,381-383}
[0] MPI startup(): 60 1105128 ortce-gnrap3 {128-129,384-385}
[0] MPI startup(): 61 1105011 ortce-gnrap3 {130-131,386-387}
[0] MPI startup(): 62 1105120 ortce-gnrap3 {132-133,388-389}
[0] MPI startup(): 63 1105012 ortce-gnrap3 {134-135,390-391}
[0] MPI startup(): 64 1105014 ortce-gnrap3 {136-137,392-393}
[0] MPI startup(): 65 1105020 ortce-gnrap3 {138-139,394-395}
[0] MPI startup(): 66 1105022 ortce-gnrap3 {140-141,396-397}
[0] MPI startup(): 67 1105027 ortce-gnrap3 {142-143,398-399}
[0] MPI startup(): 68 1105009 ortce-gnrap3 {144-145,400-401}
[0] MPI startup(): 69 1105029 ortce-gnrap3 {146-147,402-403}
[0] MPI startup(): 70 1105026 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 71 1105133 ortce-gnrap3 {150-151,406-407}
[0] MPI startup(): 72 1105034 ortce-gnrap3 {152-153,408-409}
[0] MPI startup(): 73 1105032 ortce-gnrap3 {154-155,410-411}
[0] MPI startup(): 74 1105010 ortce-gnrap3 {156-157,412-413}
[0] MPI startup(): 75 1105033 ortce-gnrap3 {158-159,414-415}
[0] MPI startup(): 76 1105013 ortce-gnrap3 {160-161,416-417}
[0] MPI startup(): 77 1105036 ortce-gnrap3 {162-163,418-419}
[0] MPI startup(): 78 1105039 ortce-gnrap3 {164-165,420-421}
[0] MPI startup(): 79 1105019 ortce-gnrap3 {166-167,422-423}
[0] MPI startup(): 80 1105041 ortce-gnrap3 {168-170,424-426}
[0] MPI startup(): 81 1105042 ortce-gnrap3 {171-172,427-428}
[0] MPI startup(): 82 1105043 ortce-gnrap3 {173-174,429-430}
[0] MPI startup(): 83 1105047 ortce-gnrap3 {175-176,431-432}
[0] MPI startup(): 84 1105052 ortce-gnrap3 {177-178,433-434}
[0] MPI startup(): 85 1105058 ortce-gnrap3 {179-180,435-436}
[0] MPI startup(): 86 1105053 ortce-gnrap3 {181-182,437-438}
[0] MPI startup(): 87 1105063 ortce-gnrap3 {183-185,439-441}
[0] MPI startup(): 88 1105054 ortce-gnrap3 {186-187,442-443}
[0] MPI startup(): 89 1105060 ortce-gnrap3 {188-189,444-445}
[0] MPI startup(): 90 1105078 ortce-gnrap3 {190-191,446-447}
[0] MPI startup(): 91 1105084 ortce-gnrap3 {192-193,448-449}
[0] MPI startup(): 92 1105067 ortce-gnrap3 {194-195,450-451}
[0] MPI startup(): 93 1105069 ortce-gnrap3 {196-197,452-453}
[0] MPI startup(): 94 1105088 ortce-gnrap3 {198-200,454-456}
[0] MPI startup(): 95 1105017 ortce-gnrap3 {201-202,457-458}
[0] MPI startup(): 96 1105086 ortce-gnrap3 {203-204,459-460}
[0] MPI startup(): 97 1105021 ortce-gnrap3 {205-206,461-462}
[0] MPI startup(): 98 1105097 ortce-gnrap3 {207-208,463-464}
[0] MPI startup(): 99 1105100 ortce-gnrap3 {209-210,465-466}
[0] MPI startup(): 100 1105102 ortce-gnrap3 {211-213,467-469}
[0] MPI startup(): 101 1105111 ortce-gnrap3 {214-215,470-471}
[0] MPI startup(): 102 1105106 ortce-gnrap3 {216-217,472-473}
[0] MPI startup(): 103 1105124 ortce-gnrap3 {218-219,474-475}
[0] MPI startup(): 104 1105105 ortce-gnrap3 {220-221,476-477}
[0] MPI startup(): 105 1105117 ortce-gnrap3 {222-224,478-480}
[0] MPI startup(): 106 1105065 ortce-gnrap3 {225-226,481-482}
[0] MPI startup(): 107 1105126 ortce-gnrap3 {227-228,483-484}
[0] MPI startup(): 108 1105035 ortce-gnrap3 {229-230,485-486}
[0] MPI startup(): 109 1105121 ortce-gnrap3 {231-232,487-488}
[0] MPI startup(): 110 1105113 ortce-gnrap3 {233-235,489-491}
[0] MPI startup(): 111 1105016 ortce-gnrap3 {236-237,492-493}
[0] MPI startup(): 112 1105127 ortce-gnrap3 {238-239,494-495}
[0] MPI startup(): 113 1105114 ortce-gnrap3 {240-241,496-497}
[0] MPI startup(): 114 1105130 ortce-gnrap3 {242-243,498-499}
[0] MPI startup(): 115 1105015 ortce-gnrap3 {244-246,500-502}
[0] MPI startup(): 116 1105132 ortce-gnrap3 {247-248,503-504}
[0] MPI startup(): 117 1105137 ortce-gnrap3 {249-250,505-506}
[0] MPI startup(): 118 1105040 ortce-gnrap3 {251-252,507-508}
[0] MPI startup(): 119 1105134 ortce-gnrap3 {253-255,509-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
6 by 4 by 5 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.022 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1105025 tid 1105025 thread 0 bound to OS proc set {0}
OMP: pid 1105094 tid 1105094 thread 0 bound to OS proc set {2}
OMP: pid 1105076 tid 1105076 thread 0 bound to OS proc set {14}
OMP: pid 1105092 tid 1105092 thread 0 bound to OS proc set {28}
OMP: pid 1105028 tid 1105028 thread 0 bound to OS proc set {38}
OMP: pid 1105081 tid 1105081 thread 0 bound to OS proc set {43}
OMP: pid 1105101 tid 1105101 thread 0 bound to OS proc set {77}
OMP: pid 1105136 tid 1105136 thread 0 bound to OS proc set {110}
OMP: pid 1105131 tid 1105131 thread 0 bound to OS proc set {112}
OMP: pid 1105018 tid 1105018 thread 0 bound to OS proc set {125}
OMP: pid 1105027 tid 1105027 thread 0 bound to OS proc set {142}
OMP: pid 1105078 tid 1105078 thread 0 bound to OS proc set {190}
OMP: pid 1105084 tid 1105084 thread 0 bound to OS proc set {192}
OMP: pid 1105067 tid 1105067 thread 0 bound to OS proc set {194}
OMP: pid 1105100 tid 1105100 thread 0 bound to OS proc set {209}
OMP: pid 1105126 tid 1105126 thread 0 bound to OS proc set {227}
OMP: pid 1105087 tid 1105087 thread 0 bound to OS proc set {4}
OMP: pid 1105031 tid 1105031 thread 0 bound to OS proc set {10}
OMP: pid 1105098 tid 1105098 thread 0 bound to OS proc set {18}
OMP: pid 1105085 tid 1105085 thread 0 bound to OS proc set {20}
OMP: pid 1105254 tid 1105254 thread 0 bound to OS proc set {26}
OMP: pid 1105091 tid 1105091 thread 0 bound to OS proc set {32}
OMP: pid 1105089 tid 1105089 thread 0 bound to OS proc set {34}
OMP: pid 1105075 tid 1105075 thread 0 bound to OS proc set {45}
OMP: pid 1105071 tid 1105071 thread 0 bound to OS proc set {49}
OMP: pid 1105056 tid 1105056 thread 0 bound to OS proc set {51}
OMP: pid 1105072 tid 1105072 thread 0 bound to OS proc set {55}
OMP: pid 1105077 tid 1105077 thread 0 bound to OS proc set {60}
OMP: pid 1105055 tid 1105055 thread 0 bound to OS proc set {64}
OMP: pid 1105073 tid 1105073 thread 0 bound to OS proc set {68}
OMP: pid 1105066 tid 1105066 thread 0 bound to OS proc set {70}
OMP: pid 1105050 tid 1105050 thread 0 bound to OS proc set {73}
OMP: pid 1105104 tid 1105104 thread 0 bound to OS proc set {88}
OMP: pid 1105107 tid 1105107 thread 0 bound to OS proc set {90}
OMP: pid 1105108 tid 1105108 thread 0 bound to OS proc set {92}
OMP: pid 1105119 tid 1105119 thread 0 bound to OS proc set {94}
OMP: pid 1105112 tid 1105112 thread 0 bound to OS proc set {97}
OMP: pid 1105125 tid 1105125 thread 0 bound to OS proc set {101}
OMP: pid 1105129 tid 1105129 thread 0 bound to OS proc set {103}
OMP: pid 1105005 tid 1105005 thread 0 bound to OS proc set {108}
OMP: pid 1105006 tid 1105006 thread 0 bound to OS proc set {114}
OMP: pid 1105128 tid 1105128 thread 0 bound to OS proc set {128}
OMP: pid 1105011 tid 1105011 thread 0 bound to OS proc set {130}
OMP: pid 1105012 tid 1105012 thread 0 bound to OS proc set {134}
OMP: pid 1105014 tid 1105014 thread 0 bound to OS proc set {136}
OMP: pid 1105022 tid 1105022 thread 0 bound to OS proc set {140}
OMP: pid 1105029 tid 1105029 thread 0 bound to OS proc set {146}
OMP: pid 1105026 tid 1105026 thread 0 bound to OS proc set {148}
OMP: pid 1105133 tid 1105133 thread 0 bound to OS proc set {150}
OMP: pid 1105033 tid 1105033 thread 0 bound to OS proc set {158}
OMP: pid 1105013 tid 1105013 thread 0 bound to OS proc set {160}
OMP: pid 1105039 tid 1105039 thread 0 bound to OS proc set {164}
OMP: pid 1105041 tid 1105041 thread 0 bound to OS proc set {168}
OMP: pid 1105047 tid 1105047 thread 0 bound to OS proc set {175}
OMP: pid 1105054 tid 1105054 thread 0 bound to OS proc set {186}
OMP: pid 1105060 tid 1105060 thread 0 bound to OS proc set {188}
OMP: pid 1105069 tid 1105069 thread 0 bound to OS proc set {196}
OMP: pid 1105088 tid 1105088 thread 0 bound to OS proc set {198}
OMP: pid 1105017 tid 1105017 thread 0 bound to OS proc set {201}
OMP: pid 1105021 tid 1105021 thread 0 bound to OS proc set {205}
OMP: pid 1105102 tid 1105102 thread 0 bound to OS proc set {211}
OMP: pid 1105106 tid 1105106 thread 0 bound to OS proc set {216}
OMP: pid 1105124 tid 1105124 thread 0 bound to OS proc set {218}
OMP: pid 1105105 tid 1105105 thread 0 bound to OS proc set {220}
OMP: pid 1105065 tid 1105065 thread 0 bound to OS proc set {225}
OMP: pid 1105035 tid 1105035 thread 0 bound to OS proc set {229}
OMP: pid 1105121 tid 1105121 thread 0 bound to OS proc set {231}
OMP: pid 1105016 tid 1105016 thread 0 bound to OS proc set {236}
OMP: pid 1105127 tid 1105127 thread 0 bound to OS proc set {238}
OMP: pid 1105137 tid 1105137 thread 0 bound to OS proc set {249}
OMP: pid 1105134 tid 1105134 thread 0 bound to OS proc set {253}
OMP: pid 1105095 tid 1105095 thread 0 bound to OS proc set {6}
OMP: pid 1105030 tid 1105030 thread 0 bound to OS proc set {8}
OMP: pid 1105024 tid 1105024 thread 0 bound to OS proc set {12}
OMP: pid 1105096 tid 1105096 thread 0 bound to OS proc set {16}
OMP: pid 1105083 tid 1105083 thread 0 bound to OS proc set {22}
OMP: pid 1105093 tid 1105093 thread 0 bound to OS proc set {24}
OMP: pid 1105082 tid 1105082 thread 0 bound to OS proc set {30}
OMP: pid 1105023 tid 1105023 thread 0 bound to OS proc set {36}
OMP: pid 1105090 tid 1105090 thread 0 bound to OS proc set {40}
OMP: pid 1105079 tid 1105079 thread 0 bound to OS proc set {47}
OMP: pid 1105080 tid 1105080 thread 0 bound to OS proc set {53}
OMP: pid 1105049 tid 1105049 thread 0 bound to OS proc set {58}
OMP: pid 1105046 tid 1105046 thread 0 bound to OS proc set {62}
OMP: pid 1105045 tid 1105045 thread 0 bound to OS proc set {66}
OMP: pid 1105068 tid 1105068 thread 0 bound to OS proc set {75}
OMP: pid 1105110 tid 1105110 thread 0 bound to OS proc set {79}
OMP: pid 1105074 tid 1105074 thread 0 bound to OS proc set {83}
OMP: pid 1105116 tid 1105116 thread 0 bound to OS proc set {86}
OMP: pid 1105004 tid 1105004 thread 0 bound to OS proc set {105}
OMP: pid 1105003 tid 1105003 thread 0 bound to OS proc set {116}
OMP: pid 1105103 tid 1105103 thread 0 bound to OS proc set {119}
OMP: pid 1105008 tid 1105008 thread 0 bound to OS proc set {121}
OMP: pid 1105007 tid 1105007 thread 0 bound to OS proc set {123}
OMP: pid 1105120 tid 1105120 thread 0 bound to OS proc set {132}
OMP: pid 1105020 tid 1105020 thread 0 bound to OS proc set {138}
OMP: pid 1105034 tid 1105034 thread 0 bound to OS proc set {152}
OMP: pid 1105032 tid 1105032 thread 0 bound to OS proc set {154}
OMP: pid 1105010 tid 1105010 thread 0 bound to OS proc set {156}
OMP: pid 1105036 tid 1105036 thread 0 bound to OS proc set {162}
OMP: pid 1105019 tid 1105019 thread 0 bound to OS proc set {166}
OMP: pid 1105042 tid 1105042 thread 0 bound to OS proc set {171}
OMP: pid 1105043 tid 1105043 thread 0 bound to OS proc set {173}
OMP: pid 1105052 tid 1105052 thread 0 bound to OS proc set {177}
OMP: pid 1105058 tid 1105058 thread 0 bound to OS proc set {179}
OMP: pid 1105053 tid 1105053 thread 0 bound to OS proc set {181}
OMP: pid 1105063 tid 1105063 thread 0 bound to OS proc set {183}
OMP: pid 1105086 tid 1105086 thread 0 bound to OS proc set {203}
OMP: pid 1105097 tid 1105097 thread 0 bound to OS proc set {207}
OMP: pid 1105111 tid 1105111 thread 0 bound to OS proc set {214}
OMP: pid 1105117 tid 1105117 thread 0 bound to OS proc set {222}
OMP: pid 1105113 tid 1105113 thread 0 bound to OS proc set {233}
OMP: pid 1105114 tid 1105114 thread 0 bound to OS proc set {240}
OMP: pid 1105130 tid 1105130 thread 0 bound to OS proc set {242}
OMP: pid 1105015 tid 1105015 thread 0 bound to OS proc set {244}
OMP: pid 1105132 tid 1105132 thread 0 bound to OS proc set {247}
OMP: pid 1105040 tid 1105040 thread 0 bound to OS proc set {251}
OMP: pid 1105061 tid 1105061 thread 0 bound to OS proc set {81}
OMP: pid 1105122 tid 1105122 thread 0 bound to OS proc set {99}
OMP: pid 1105009 tid 1105009 thread 0 bound to OS proc set {144}
Per MPI rank memory allocation (min/avg/max) = 2302 | 2381 | 2453 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.916932 on 120 procs for 10 steps with 32768000 atoms
Performance: 4.711 ns/day, 5.094 hours/ns, 10.906 timesteps/s, 357.366 Matom-step/s
99.6% CPU use with 120 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.66497 | 0.6761 | 0.68947 | 0.7 | 73.73
Neigh | 0.043683 | 0.045051 | 0.047694 | 0.4 | 4.91
Comm | 0.073373 | 0.088401 | 0.11185 | 2.7 | 9.64
Output | 0.0014891 | 0.0023456 | 0.0048491 | 1.1 | 0.26
Modify | 0.065617 | 0.080475 | 0.090185 | 2.1 | 8.78
Other | | 0.02456 | | | 2.68
Nlocal: 273067 ave 274057 max 272483 min
Histogram: 38 42 0 0 0 0 0 0 13 27
Nghost: 76628 ave 77555 max 74944 min
Histogram: 38 2 0 0 0 0 0 0 5 75
Neighs: 1.02787e+07 ave 1.03384e+07 max 1.02326e+07 min
Histogram: 16 6 24 16 11 15 7 12 5 8
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2303 | 2381 | 2453 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.824
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84599 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68252 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 49.1321 on 120 procs for 500 steps with 32768000 atoms
Performance: 4.396 ns/day, 5.459 hours/ns, 10.177 timesteps/s, 333.469 Matom-step/s
99.9% CPU use with 120 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 33.691 | 34.326 | 34.717 | 3.5 | 69.86
Neigh | 3.7636 | 3.8507 | 4.127 | 3.3 | 7.84
Comm | 4.9151 | 5.5783 | 6.4215 | 14.7 | 11.35
Output | 0.017642 | 0.027699 | 0.038902 | 3.7 | 0.06
Modify | 3.529 | 4.29 | 4.6872 | 13.8 | 8.73
Other | | 1.059 | | | 2.16
Nlocal: 273067 ave 274300 max 272243 min
Histogram: 16 27 24 10 3 2 4 8 17 9
Nghost: 76557.5 ave 77905 max 74701 min
Histogram: 21 13 6 0 0 1 9 26 30 14
Neighs: 1.03075e+07 ave 1.03724e+07 max 1.02483e+07 min
Histogram: 2 12 20 19 13 20 9 12 7 6
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:50
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_3 #
#################################################################################################################################################################################################################
* Info: Detected 126 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
[0] MPI startup(): 5 0 eno1
[0] MPI startup(): 6 0 eno1
[0] MPI startup(): 7 0 eno1
[0] MPI startup(): 8 0 eno1
[0] MPI startup(): 9 0 eno1
[0] MPI startup(): 10 0 eno1
[0] MPI startup(): 11 0 eno1
[0] MPI startup(): 12 0 eno1
[0] MPI startup(): 13 0 eno1
[0] MPI startup(): 14 0 eno1
[0] MPI startup(): 15 0 eno1
[0] MPI startup(): 16 0 eno1
[0] MPI startup(): 17 0 eno1
[0] MPI startup(): 18 0 eno1
[0] MPI startup(): 19 0 eno1
[0] MPI startup(): 20 0 eno1
[0] MPI startup(): 21 0 eno1
[0] MPI startup(): 22 0 eno1
[0] MPI startup(): 23 0 eno1
[0] MPI startup(): 24 0 eno1
[0] MPI startup(): 25 0 eno1
[0] MPI startup(): 26 0 eno1
[0] MPI startup(): 27 0 eno1
[0] MPI startup(): 28 0 eno1
[0] MPI startup(): 29 0 eno1
[0] MPI startup(): 30 0 eno1
[0] MPI startup(): 31 0 eno1
[0] MPI startup(): 32 0 eno1
[0] MPI startup(): 33 0 eno1
[0] MPI startup(): 34 0 eno1
[0] MPI startup(): 35 0 eno1
[0] MPI startup(): 36 0 eno1
[0] MPI startup(): 37 0 eno1
[0] MPI startup(): 38 0 eno1
[0] MPI startup(): 39 0 eno1
[0] MPI startup(): 40 0 eno1
[0] MPI startup(): 41 0 eno1
[0] MPI startup(): 42 0 eno1
[0] MPI startup(): 43 0 eno1
[0] MPI startup(): 44 0 eno1
[0] MPI startup(): 45 0 eno1
[0] MPI startup(): 46 0 eno1
[0] MPI startup(): 47 0 eno1
[0] MPI startup(): 48 0 eno1
[0] MPI startup(): 49 0 eno1
[0] MPI startup(): 50 0 eno1
[0] MPI startup(): 51 0 eno1
[0] MPI startup(): 52 0 eno1
[0] MPI startup(): 53 0 eno1
[0] MPI startup(): 54 0 eno1
[0] MPI startup(): 55 0 eno1
[0] MPI startup(): 56 0 eno1
[0] MPI startup(): 57 0 eno1
[0] MPI startup(): 58 0 eno1
[0] MPI startup(): 59 0 eno1
[0] MPI startup(): 60 0 eno1
[0] MPI startup(): 61 0 eno1
[0] MPI startup(): 62 0 eno1
[0] MPI startup(): 63 0 eno1
[0] MPI startup(): 64 0 eno1
[0] MPI startup(): 65 0 eno1
[0] MPI startup(): 66 0 eno1
[0] MPI startup(): 67 0 eno1
[0] MPI startup(): 68 0 eno1
[0] MPI startup(): 69 0 eno1
[0] MPI startup(): 70 0 eno1
[0] MPI startup(): 71 0 eno1
[0] MPI startup(): 72 0 eno1
[0] MPI startup(): 73 0 eno1
[0] MPI startup(): 74 0 eno1
[0] MPI startup(): 75 0 eno1
[0] MPI startup(): 76 0 eno1
[0] MPI startup(): 77 0 eno1
[0] MPI startup(): 78 0 eno1
[0] MPI startup(): 79 0 eno1
[0] MPI startup(): 80 0 eno1
[0] MPI startup(): 81 0 eno1
[0] MPI startup(): 82 0 eno1
[0] MPI startup(): 83 0 eno1
[0] MPI startup(): 84 0 eno1
[0] MPI startup(): 85 0 eno1
[0] MPI startup(): 86 0 eno1
[0] MPI startup(): 87 0 eno1
[0] MPI startup(): 88 0 eno1
[0] MPI startup(): 89 0 eno1
[0] MPI startup(): 90 0 eno1
[0] MPI startup(): 91 0 eno1
[0] MPI startup(): 92 0 eno1
[0] MPI startup(): 93 0 eno1
[0] MPI startup(): 94 0 eno1
[0] MPI startup(): 95 0 eno1
[0] MPI startup(): 96 0 eno1
[0] MPI startup(): 97 0 eno1
[0] MPI startup(): 98 0 eno1
[0] MPI startup(): 99 0 eno1
[0] MPI startup(): 100 0 eno1
[0] MPI startup(): 101 0 eno1
[0] MPI startup(): 102 0 eno1
[0] MPI startup(): 103 0 eno1
[0] MPI startup(): 104 0 eno1
[0] MPI startup(): 105 0 eno1
[0] MPI startup(): 106 0 eno1
[0] MPI startup(): 107 0 eno1
[0] MPI startup(): 108 0 eno1
[0] MPI startup(): 109 0 eno1
[0] MPI startup(): 110 0 eno1
[0] MPI startup(): 111 0 eno1
[0] MPI startup(): 112 0 eno1
[0] MPI startup(): 113 0 eno1
[0] MPI startup(): 114 0 eno1
[0] MPI startup(): 115 0 eno1
[0] MPI startup(): 116 0 eno1
[0] MPI startup(): 117 0 eno1
[0] MPI startup(): 118 0 eno1
[0] MPI startup(): 119 0 eno1
[0] MPI startup(): 120 0 eno1
[0] MPI startup(): 121 0 eno1
[0] MPI startup(): 122 0 eno1
[0] MPI startup(): 123 0 eno1
[0] MPI startup(): 124 0 eno1
[0] MPI startup(): 125 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1107857 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1107852 ortce-gnrap3 {1-2,257-258}
[0] MPI startup(): 2 1107876 ortce-gnrap3 {3-4,259-260}
[0] MPI startup(): 3 1107870 ortce-gnrap3 {5-6,261-262}
[0] MPI startup(): 4 1107875 ortce-gnrap3 {7-8,263-264}
[0] MPI startup(): 5 1107874 ortce-gnrap3 {9-10,265-266}
[0] MPI startup(): 6 1107861 ortce-gnrap3 {11-12,267-268}
[0] MPI startup(): 7 1107877 ortce-gnrap3 {13-14,269-270}
[0] MPI startup(): 8 1107883 ortce-gnrap3 {15-16,271-272}
[0] MPI startup(): 9 1107882 ortce-gnrap3 {17-18,273-274}
[0] MPI startup(): 10 1107868 ortce-gnrap3 {19-20,275-276}
[0] MPI startup(): 11 1107871 ortce-gnrap3 {21-22,277-278}
[0] MPI startup(): 12 1107872 ortce-gnrap3 {23-24,279-280}
[0] MPI startup(): 13 1107859 ortce-gnrap3 {25-26,281-282}
[0] MPI startup(): 14 1108034 ortce-gnrap3 {27-28,283-284}
[0] MPI startup(): 15 1107879 ortce-gnrap3 {29-30,285-286}
[0] MPI startup(): 16 1107866 ortce-gnrap3 {31-32,287-288}
[0] MPI startup(): 17 1107884 ortce-gnrap3 {33-34,289-290}
[0] MPI startup(): 18 1107863 ortce-gnrap3 {35-36,291-292}
[0] MPI startup(): 19 1107881 ortce-gnrap3 {37-38,293-294}
[0] MPI startup(): 20 1107867 ortce-gnrap3 {39-40,295-296}
[0] MPI startup(): 21 1107878 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 22 1107840 ortce-gnrap3 {43-44,299-300}
[0] MPI startup(): 23 1107835 ortce-gnrap3 {45-46,301-302}
[0] MPI startup(): 24 1107841 ortce-gnrap3 {47-48,303-304}
[0] MPI startup(): 25 1107830 ortce-gnrap3 {49-50,305-306}
[0] MPI startup(): 26 1107822 ortce-gnrap3 {51-52,307-308}
[0] MPI startup(): 27 1107819 ortce-gnrap3 {53-54,309-310}
[0] MPI startup(): 28 1107820 ortce-gnrap3 {55-56,311-312}
[0] MPI startup(): 29 1107833 ortce-gnrap3 {57-58,313-314}
[0] MPI startup(): 30 1107834 ortce-gnrap3 {59-60,315-316}
[0] MPI startup(): 31 1107836 ortce-gnrap3 {61-62,317-318}
[0] MPI startup(): 32 1107842 ortce-gnrap3 {63-64,319-320}
[0] MPI startup(): 33 1107837 ortce-gnrap3 {65-66,321-322}
[0] MPI startup(): 34 1107824 ortce-gnrap3 {67-68,323-324}
[0] MPI startup(): 35 1107817 ortce-gnrap3 {69-70,325-326}
[0] MPI startup(): 36 1107827 ortce-gnrap3 {71-72,327-328}
[0] MPI startup(): 37 1107844 ortce-gnrap3 {73-74,329-330}
[0] MPI startup(): 38 1107838 ortce-gnrap3 {75-76,331-332}
[0] MPI startup(): 39 1107843 ortce-gnrap3 {77-78,333-334}
[0] MPI startup(): 40 1107896 ortce-gnrap3 {79-80,335-336}
[0] MPI startup(): 41 1107900 ortce-gnrap3 {81-82,337-338}
[0] MPI startup(): 42 1107826 ortce-gnrap3 {83-85,339-341}
[0] MPI startup(): 43 1107828 ortce-gnrap3 {86-87,342-343}
[0] MPI startup(): 44 1107901 ortce-gnrap3 {88-89,344-345}
[0] MPI startup(): 45 1107906 ortce-gnrap3 {90-91,346-347}
[0] MPI startup(): 46 1107821 ortce-gnrap3 {92-93,348-349}
[0] MPI startup(): 47 1107918 ortce-gnrap3 {94-95,350-351}
[0] MPI startup(): 48 1107905 ortce-gnrap3 {96-97,352-353}
[0] MPI startup(): 49 1107912 ortce-gnrap3 {98-99,354-355}
[0] MPI startup(): 50 1107915 ortce-gnrap3 {100-101,356-357}
[0] MPI startup(): 51 1107839 ortce-gnrap3 {102-103,358-359}
[0] MPI startup(): 52 1107781 ortce-gnrap3 {104-106,360-362}
[0] MPI startup(): 53 1107776 ortce-gnrap3 {107-108,363-364}
[0] MPI startup(): 54 1107917 ortce-gnrap3 {109-110,365-366}
[0] MPI startup(): 55 1107779 ortce-gnrap3 {111-112,367-368}
[0] MPI startup(): 56 1107774 ortce-gnrap3 {113-114,369-370}
[0] MPI startup(): 57 1107825 ortce-gnrap3 {115-116,371-372}
[0] MPI startup(): 58 1107783 ortce-gnrap3 {117-118,373-374}
[0] MPI startup(): 59 1107782 ortce-gnrap3 {119-120,375-376}
[0] MPI startup(): 60 1107829 ortce-gnrap3 {121-122,377-378}
[0] MPI startup(): 61 1107785 ortce-gnrap3 {123-124,379-380}
[0] MPI startup(): 62 1107789 ortce-gnrap3 {125-127,381-383}
[0] MPI startup(): 63 1107788 ortce-gnrap3 {128,384}
[0] MPI startup(): 64 1107792 ortce-gnrap3 {129-130,385-386}
[0] MPI startup(): 65 1107791 ortce-gnrap3 {131-132,387-388}
[0] MPI startup(): 66 1107898 ortce-gnrap3 {133-134,389-390}
[0] MPI startup(): 67 1107787 ortce-gnrap3 {135-136,391-392}
[0] MPI startup(): 68 1107790 ortce-gnrap3 {137-138,393-394}
[0] MPI startup(): 69 1107796 ortce-gnrap3 {139-140,395-396}
[0] MPI startup(): 70 1107794 ortce-gnrap3 {141-142,397-398}
[0] MPI startup(): 71 1107798 ortce-gnrap3 {143-144,399-400}
[0] MPI startup(): 72 1107802 ortce-gnrap3 {145-146,401-402}
[0] MPI startup(): 73 1107801 ortce-gnrap3 {147-148,403-404}
[0] MPI startup(): 74 1107797 ortce-gnrap3 {149-150,405-406}
[0] MPI startup(): 75 1107784 ortce-gnrap3 {151-152,407-408}
[0] MPI startup(): 76 1107800 ortce-gnrap3 {153-154,409-410}
[0] MPI startup(): 77 1107780 ortce-gnrap3 {155-156,411-412}
[0] MPI startup(): 78 1107793 ortce-gnrap3 {157-158,413-414}
[0] MPI startup(): 79 1107773 ortce-gnrap3 {159-160,415-416}
[0] MPI startup(): 80 1107771 ortce-gnrap3 {161-162,417-418}
[0] MPI startup(): 81 1107799 ortce-gnrap3 {163-164,419-420}
[0] MPI startup(): 82 1107806 ortce-gnrap3 {165-166,421-422}
[0] MPI startup(): 83 1107803 ortce-gnrap3 {167-168,423-424}
[0] MPI startup(): 84 1107805 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 85 1107814 ortce-gnrap3 {171-172,427-428}
[0] MPI startup(): 86 1107812 ortce-gnrap3 {173-174,429-430}
[0] MPI startup(): 87 1107810 ortce-gnrap3 {175-176,431-432}
[0] MPI startup(): 88 1107815 ortce-gnrap3 {177-178,433-434}
[0] MPI startup(): 89 1107809 ortce-gnrap3 {179-180,435-436}
[0] MPI startup(): 90 1107832 ortce-gnrap3 {181-182,437-438}
[0] MPI startup(): 91 1107831 ortce-gnrap3 {183-184,439-440}
[0] MPI startup(): 92 1107846 ortce-gnrap3 {185-186,441-442}
[0] MPI startup(): 93 1107823 ortce-gnrap3 {187-188,443-444}
[0] MPI startup(): 94 1107858 ortce-gnrap3 {189-190,445-446}
[0] MPI startup(): 95 1107854 ortce-gnrap3 {191-192,447-448}
[0] MPI startup(): 96 1107850 ortce-gnrap3 {193-194,449-450}
[0] MPI startup(): 97 1107847 ortce-gnrap3 {195-196,451-452}
[0] MPI startup(): 98 1107848 ortce-gnrap3 {197-198,453-454}
[0] MPI startup(): 99 1107865 ortce-gnrap3 {199-200,455-456}
[0] MPI startup(): 100 1107885 ortce-gnrap3 {201-202,457-458}
[0] MPI startup(): 101 1107860 ortce-gnrap3 {203-204,459-460}
[0] MPI startup(): 102 1107855 ortce-gnrap3 {205-206,461-462}
[0] MPI startup(): 103 1107880 ortce-gnrap3 {207-208,463-464}
[0] MPI startup(): 104 1107895 ortce-gnrap3 {209-210,465-466}
[0] MPI startup(): 105 1107893 ortce-gnrap3 {211-213,467-469}
[0] MPI startup(): 106 1107873 ortce-gnrap3 {214-215,470-471}
[0] MPI startup(): 107 1107888 ortce-gnrap3 {216-217,472-473}
[0] MPI startup(): 108 1107889 ortce-gnrap3 {218-219,474-475}
[0] MPI startup(): 109 1107891 ortce-gnrap3 {220-221,476-477}
[0] MPI startup(): 110 1107897 ortce-gnrap3 {222-223,478-479}
[0] MPI startup(): 111 1107816 ortce-gnrap3 {224-225,480-481}
[0] MPI startup(): 112 1107899 ortce-gnrap3 {226-227,482-483}
[0] MPI startup(): 113 1107911 ortce-gnrap3 {228-229,484-485}
[0] MPI startup(): 114 1107910 ortce-gnrap3 {230-231,486-487}
[0] MPI startup(): 115 1107894 ortce-gnrap3 {232-234,488-490}
[0] MPI startup(): 116 1107913 ortce-gnrap3 {235-236,491-492}
[0] MPI startup(): 117 1107903 ortce-gnrap3 {237-238,493-494}
[0] MPI startup(): 118 1107775 ortce-gnrap3 {239-240,495-496}
[0] MPI startup(): 119 1107909 ortce-gnrap3 {241-242,497-498}
[0] MPI startup(): 120 1107907 ortce-gnrap3 {243-244,499-500}
[0] MPI startup(): 121 1107772 ortce-gnrap3 {245-246,501-502}
[0] MPI startup(): 122 1107777 ortce-gnrap3 {247-248,503-504}
[0] MPI startup(): 123 1107916 ortce-gnrap3 {249-250,505-506}
[0] MPI startup(): 124 1107778 ortce-gnrap3 {251-252,507-508}
[0] MPI startup(): 125 1107786 ortce-gnrap3 {253-255,509-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
7 by 3 by 6 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.022 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1107872 tid 1107872 thread 0 bound to OS proc set {23}
OMP: pid 1107835 tid 1107835 thread 0 bound to OS proc set {45}
OMP: pid 1107817 tid 1107817 thread 0 bound to OS proc set {69}
OMP: pid 1107827 tid 1107827 thread 0 bound to OS proc set {71}
OMP: pid 1107776 tid 1107776 thread 0 bound to OS proc set {107}
OMP: pid 1107917 tid 1107917 thread 0 bound to OS proc set {109}
OMP: pid 1107796 tid 1107796 thread 0 bound to OS proc set {139}
OMP: pid 1107780 tid 1107780 thread 0 bound to OS proc set {155}
OMP: pid 1107771 tid 1107771 thread 0 bound to OS proc set {161}
OMP: pid 1107810 tid 1107810 thread 0 bound to OS proc set {175}
OMP: pid 1107815 tid 1107815 thread 0 bound to OS proc set {177}
OMP: pid 1107832 tid 1107832 thread 0 bound to OS proc set {181}
OMP: pid 1107865 tid 1107865 thread 0 bound to OS proc set {199}
OMP: pid 1107893 tid 1107893 thread 0 bound to OS proc set {211}
OMP: pid 1107891 tid 1107891 thread 0 bound to OS proc set {220}
OMP: pid 1107777 tid 1107777 thread 0 bound to OS proc set {247}
OMP: pid 1107876 tid 1107876 thread 0 bound to OS proc set {3}
OMP: pid 1107874 tid 1107874 thread 0 bound to OS proc set {9}
OMP: pid 1107871 tid 1107871 thread 0 bound to OS proc set {21}
OMP: pid 1107859 tid 1107859 thread 0 bound to OS proc set {25}
OMP: pid 1108034 tid 1108034 thread 0 bound to OS proc set {27}
OMP: pid 1107884 tid 1107884 thread 0 bound to OS proc set {33}
OMP: pid 1107881 tid 1107881 thread 0 bound to OS proc set {37}
OMP: pid 1107841 tid 1107841 thread 0 bound to OS proc set {47}
OMP: pid 1107842 tid 1107842 thread 0 bound to OS proc set {63}
OMP: pid 1107824 tid 1107824 thread 0 bound to OS proc set {67}
OMP: pid 1107781 tid 1107781 thread 0 bound to OS proc set {104}
OMP: pid 1107779 tid 1107779 thread 0 bound to OS proc set {111}
OMP: pid 1107825 tid 1107825 thread 0 bound to OS proc set {115}
OMP: pid 1107789 tid 1107789 thread 0 bound to OS proc set {125}
OMP: pid 1107791 tid 1107791 thread 0 bound to OS proc set {131}
OMP: pid 1107898 tid 1107898 thread 0 bound to OS proc set {133}
OMP: pid 1107787 tid 1107787 thread 0 bound to OS proc set {135}
OMP: pid 1107798 tid 1107798 thread 0 bound to OS proc set {143}
OMP: pid 1107799 tid 1107799 thread 0 bound to OS proc set {163}
OMP: pid 1107805 tid 1107805 thread 0 bound to OS proc set {169}
OMP: pid 1107831 tid 1107831 thread 0 bound to OS proc set {183}
OMP: pid 1107858 tid 1107858 thread 0 bound to OS proc set {189}
OMP: pid 1107854 tid 1107854 thread 0 bound to OS proc set {191}
OMP: pid 1107885 tid 1107885 thread 0 bound to OS proc set {201}
OMP: pid 1107860 tid 1107860 thread 0 bound to OS proc set {203}
OMP: pid 1107895 tid 1107895 thread 0 bound to OS proc set {209}
OMP: pid 1107889 tid 1107889 thread 0 bound to OS proc set {218}
OMP: pid 1107911 tid 1107911 thread 0 bound to OS proc set {228}
OMP: pid 1107909 tid 1107909 thread 0 bound to OS proc set {241}
OMP: pid 1107778 tid 1107778 thread 0 bound to OS proc set {251}
OMP: pid 1107786 tid 1107786 thread 0 bound to OS proc set {253}
OMP: pid 1107857 tid 1107857 thread 0 bound to OS proc set {0}
OMP: pid 1107852 tid 1107852 thread 0 bound to OS proc set {1}
OMP: pid 1107870 tid 1107870 thread 0 bound to OS proc set {5}
OMP: pid 1107875 tid 1107875 thread 0 bound to OS proc set {7}
OMP: pid 1107861 tid 1107861 thread 0 bound to OS proc set {11}
OMP: pid 1107877 tid 1107877 thread 0 bound to OS proc set {13}
OMP: pid 1107883 tid 1107883 thread 0 bound to OS proc set {15}
OMP: pid 1107882 tid 1107882 thread 0 bound to OS proc set {17}
OMP: pid 1107868 tid 1107868 thread 0 bound to OS proc set {19}
OMP: pid 1107879 tid 1107879 thread 0 bound to OS proc set {29}
OMP: pid 1107866 tid 1107866 thread 0 bound to OS proc set {31}
OMP: pid 1107863 tid 1107863 thread 0 bound to OS proc set {35}
OMP: pid 1107867 tid 1107867 thread 0 bound to OS proc set {39}
OMP: pid 1107878 tid 1107878 thread 0 bound to OS proc set {41}
OMP: pid 1107840 tid 1107840 thread 0 bound to OS proc set {43}
OMP: pid 1107830 tid 1107830 thread 0 bound to OS proc set {49}
OMP: pid 1107822 tid 1107822 thread 0 bound to OS proc set {51}
OMP: pid 1107819 tid 1107819 thread 0 bound to OS proc set {53}
OMP: pid 1107820 tid 1107820 thread 0 bound to OS proc set {55}
OMP: pid 1107833 tid 1107833 thread 0 bound to OS proc set {57}
OMP: pid 1107834 tid 1107834 thread 0 bound to OS proc set {59}
OMP: pid 1107836 tid 1107836 thread 0 bound to OS proc set {61}
OMP: pid 1107837 tid 1107837 thread 0 bound to OS proc set {65}
OMP: pid 1107844 tid 1107844 thread 0 bound to OS proc set {73}
OMP: pid 1107838 tid 1107838 thread 0 bound to OS proc set {75}
OMP: pid 1107843 tid 1107843 thread 0 bound to OS proc set {77}
OMP: pid 1107896 tid 1107896 thread 0 bound to OS proc set {79}
OMP: pid 1107900 tid 1107900 thread 0 bound to OS proc set {81}
OMP: pid 1107826 tid 1107826 thread 0 bound to OS proc set {83}
OMP: pid 1107828 tid 1107828 thread 0 bound to OS proc set {86}
OMP: pid 1107901 tid 1107901 thread 0 bound to OS proc set {88}
OMP: pid 1107906 tid 1107906 thread 0 bound to OS proc set {90}
OMP: pid 1107821 tid 1107821 thread 0 bound to OS proc set {92}
OMP: pid 1107918 tid 1107918 thread 0 bound to OS proc set {94}
OMP: pid 1107905 tid 1107905 thread 0 bound to OS proc set {96}
OMP: pid 1107912 tid 1107912 thread 0 bound to OS proc set {98}
OMP: pid 1107915 tid 1107915 thread 0 bound to OS proc set {100}
OMP: pid 1107839 tid 1107839 thread 0 bound to OS proc set {102}
OMP: pid 1107774 tid 1107774 thread 0 bound to OS proc set {113}
OMP: pid 1107783 tid 1107783 thread 0 bound to OS proc set {117}
OMP: pid 1107782 tid 1107782 thread 0 bound to OS proc set {119}
OMP: pid 1107829 tid 1107829 thread 0 bound to OS proc set {121}
OMP: pid 1107785 tid 1107785 thread 0 bound to OS proc set {123}
OMP: pid 1107788 tid 1107788 thread 0 bound to OS proc set {128}
OMP: pid 1107792 tid 1107792 thread 0 bound to OS proc set {129}
OMP: pid 1107790 tid 1107790 thread 0 bound to OS proc set {137}
OMP: pid 1107794 tid 1107794 thread 0 bound to OS proc set {141}
OMP: pid 1107802 tid 1107802 thread 0 bound to OS proc set {145}
OMP: pid 1107801 tid 1107801 thread 0 bound to OS proc set {147}
OMP: pid 1107797 tid 1107797 thread 0 bound to OS proc set {149}
OMP: pid 1107784 tid 1107784 thread 0 bound to OS proc set {151}
OMP: pid 1107800 tid 1107800 thread 0 bound to OS proc set {153}
OMP: pid 1107793 tid 1107793 thread 0 bound to OS proc set {157}
OMP: pid 1107773 tid 1107773 thread 0 bound to OS proc set {159}
OMP: pid 1107806 tid 1107806 thread 0 bound to OS proc set {165}
OMP: pid 1107803 tid 1107803 thread 0 bound to OS proc set {167}
OMP: pid 1107812 tid 1107812 thread 0 bound to OS proc set {173}
OMP: pid 1107809 tid 1107809 thread 0 bound to OS proc set {179}
OMP: pid 1107846 tid 1107846 thread 0 bound to OS proc set {185}
OMP: pid 1107823 tid 1107823 thread 0 bound to OS proc set {187}
OMP: pid 1107850 tid 1107850 thread 0 bound to OS proc set {193}
OMP: pid 1107847 tid 1107847 thread 0 bound to OS proc set {195}
OMP: pid 1107848 tid 1107848 thread 0 bound to OS proc set {197}
OMP: pid 1107855 tid 1107855 thread 0 bound to OS proc set {205}
OMP: pid 1107880 tid 1107880 thread 0 bound to OS proc set {207}
OMP: pid 1107873 tid 1107873 thread 0 bound to OS proc set {214}
OMP: pid 1107888 tid 1107888 thread 0 bound to OS proc set {216}
OMP: pid 1107897 tid 1107897 thread 0 bound to OS proc set {222}
OMP: pid 1107816 tid 1107816 thread 0 bound to OS proc set {224}
OMP: pid 1107899 tid 1107899 thread 0 bound to OS proc set {226}
OMP: pid 1107910 tid 1107910 thread 0 bound to OS proc set {230}
OMP: pid 1107894 tid 1107894 thread 0 bound to OS proc set {232}
OMP: pid 1107913 tid 1107913 thread 0 bound to OS proc set {235}
OMP: pid 1107903 tid 1107903 thread 0 bound to OS proc set {237}
OMP: pid 1107775 tid 1107775 thread 0 bound to OS proc set {239}
OMP: pid 1107907 tid 1107907 thread 0 bound to OS proc set {243}
OMP: pid 1107772 tid 1107772 thread 0 bound to OS proc set {245}
OMP: pid 1107916 tid 1107916 thread 0 bound to OS proc set {249}
OMP: pid 1107814 tid 1107814 thread 0 bound to OS proc set {171}
Per MPI rank memory allocation (min/avg/max) = 2227 | 2267 | 2316 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.922538 on 126 procs for 10 steps with 32768000 atoms
Performance: 4.683 ns/day, 5.125 hours/ns, 10.840 timesteps/s, 355.194 Matom-step/s
99.5% CPU use with 126 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.65107 | 0.6714 | 0.70054 | 1.5 | 72.78
Neigh | 0.042315 | 0.045244 | 0.050398 | 1.0 | 4.90
Comm | 0.068857 | 0.10171 | 0.1277 | 5.3 | 11.02
Output | 0.001534 | 0.0031069 | 0.0051463 | 1.9 | 0.34
Modify | 0.061241 | 0.078127 | 0.088936 | 2.3 | 8.47
Other | | 0.02295 | | | 2.49
Nlocal: 260063 ave 263375 max 256799 min
Histogram: 12 6 8 25 11 28 4 11 13 8
Nghost: 72260.8 ave 74889 max 68845 min
Histogram: 8 4 8 20 15 11 17 7 24 12
Neighs: 9.78925e+06 ave 9.95568e+06 max 9.65795e+06 min
Histogram: 12 16 10 20 12 22 13 5 12 4
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 2230 | 2268 | 2316 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.469
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84596 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 48.8356 on 126 procs for 500 steps with 32768000 atoms
Performance: 4.423 ns/day, 5.426 hours/ns, 10.238 timesteps/s, 335.493 Matom-step/s
99.8% CPU use with 126 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 33.241 | 33.914 | 34.959 | 8.9 | 69.44
Neigh | 3.5414 | 3.7556 | 4.103 | 7.7 | 7.69
Comm | 4.4378 | 6.0378 | 7.4755 | 36.7 | 12.36
Output | 0.022223 | 0.032379 | 0.046751 | 3.2 | 0.07
Modify | 3.1721 | 4.0701 | 4.601 | 16.5 | 8.33
Other | | 1.026 | | | 2.10
Nlocal: 260063 ave 263500 max 256426 min
Histogram: 11 1 14 8 28 15 17 17 7 8
Nghost: 72053.3 ave 75204 max 68718 min
Histogram: 12 1 7 18 25 18 9 18 17 1
Neighs: 9.81664e+06 ave 9.98144e+06 max 9.67213e+06 min
Histogram: 7 7 22 14 18 23 12 8 11 4
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747093
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:50
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_4 #
#################################################################################################################################################################################################################
* Info: Detected 144 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
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[0] MPI startup(): 100 0 eno1
[0] MPI startup(): 101 0 eno1
[0] MPI startup(): 102 0 eno1
[0] MPI startup(): 103 0 eno1
[0] MPI startup(): 104 0 eno1
[0] MPI startup(): 105 0 eno1
[0] MPI startup(): 106 0 eno1
[0] MPI startup(): 107 0 eno1
[0] MPI startup(): 108 0 eno1
[0] MPI startup(): 109 0 eno1
[0] MPI startup(): 110 0 eno1
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[0] MPI startup(): 112 0 eno1
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[0] MPI startup(): 116 0 eno1
[0] MPI startup(): 117 0 eno1
[0] MPI startup(): 118 0 eno1
[0] MPI startup(): 119 0 eno1
[0] MPI startup(): 120 0 eno1
[0] MPI startup(): 121 0 eno1
[0] MPI startup(): 122 0 eno1
[0] MPI startup(): 123 0 eno1
[0] MPI startup(): 124 0 eno1
[0] MPI startup(): 125 0 eno1
[0] MPI startup(): 126 0 eno1
[0] MPI startup(): 127 0 eno1
[0] MPI startup(): 128 0 eno1
[0] MPI startup(): 129 0 eno1
[0] MPI startup(): 130 0 eno1
[0] MPI startup(): 131 0 eno1
[0] MPI startup(): 132 0 eno1
[0] MPI startup(): 133 0 eno1
[0] MPI startup(): 134 0 eno1
[0] MPI startup(): 135 0 eno1
[0] MPI startup(): 136 0 eno1
[0] MPI startup(): 137 0 eno1
[0] MPI startup(): 138 0 eno1
[0] MPI startup(): 139 0 eno1
[0] MPI startup(): 140 0 eno1
[0] MPI startup(): 141 0 eno1
[0] MPI startup(): 142 0 eno1
[0] MPI startup(): 143 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1110578 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1110705 ortce-gnrap3 {1-2,257-258}
[0] MPI startup(): 2 1110706 ortce-gnrap3 {3-4,259-260}
[0] MPI startup(): 3 1110598 ortce-gnrap3 {5,261}
[0] MPI startup(): 4 1110704 ortce-gnrap3 {6-7,262-263}
[0] MPI startup(): 5 1110607 ortce-gnrap3 {8-9,264-265}
[0] MPI startup(): 6 1110590 ortce-gnrap3 {10-11,266-267}
[0] MPI startup(): 7 1110687 ortce-gnrap3 {12,268}
[0] MPI startup(): 8 1110877 ortce-gnrap3 {13-14,269-270}
[0] MPI startup(): 9 1110684 ortce-gnrap3 {15-16,271-272}
[0] MPI startup(): 10 1110592 ortce-gnrap3 {17,273}
[0] MPI startup(): 11 1110715 ortce-gnrap3 {18-19,274-275}
[0] MPI startup(): 12 1110716 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 13 1110593 ortce-gnrap3 {22-23,278-279}
[0] MPI startup(): 14 1110594 ortce-gnrap3 {24,280}
[0] MPI startup(): 15 1110614 ortce-gnrap3 {25-26,281-282}
[0] MPI startup(): 16 1110609 ortce-gnrap3 {27-28,283-284}
[0] MPI startup(): 17 1110676 ortce-gnrap3 {29,285}
[0] MPI startup(): 18 1110719 ortce-gnrap3 {30-31,286-287}
[0] MPI startup(): 19 1110696 ortce-gnrap3 {32-33,288-289}
[0] MPI startup(): 20 1110713 ortce-gnrap3 {34-35,290-291}
[0] MPI startup(): 21 1110642 ortce-gnrap3 {36,292}
[0] MPI startup(): 22 1110665 ortce-gnrap3 {37-38,293-294}
[0] MPI startup(): 23 1110703 ortce-gnrap3 {39-40,295-296}
[0] MPI startup(): 24 1110670 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 25 1110699 ortce-gnrap3 {43,299}
[0] MPI startup(): 26 1110587 ortce-gnrap3 {44-45,300-301}
[0] MPI startup(): 27 1110669 ortce-gnrap3 {46-47,302-303}
[0] MPI startup(): 28 1110686 ortce-gnrap3 {48-49,304-305}
[0] MPI startup(): 29 1110583 ortce-gnrap3 {50,306}
[0] MPI startup(): 30 1110649 ortce-gnrap3 {51-52,307-308}
[0] MPI startup(): 31 1110672 ortce-gnrap3 {53-54,309-310}
[0] MPI startup(): 32 1110659 ortce-gnrap3 {55-56,311-312}
[0] MPI startup(): 33 1110663 ortce-gnrap3 {57-58,313-314}
[0] MPI startup(): 34 1110643 ortce-gnrap3 {59,315}
[0] MPI startup(): 35 1110697 ortce-gnrap3 {60-61,316-317}
[0] MPI startup(): 36 1110709 ortce-gnrap3 {62-63,318-319}
[0] MPI startup(): 37 1110585 ortce-gnrap3 {64-65,320-321}
[0] MPI startup(): 38 1110584 ortce-gnrap3 {66-67,322-323}
[0] MPI startup(): 39 1110586 ortce-gnrap3 {68,324}
[0] MPI startup(): 40 1110596 ortce-gnrap3 {69-70,325-326}
[0] MPI startup(): 41 1110600 ortce-gnrap3 {71-72,327-328}
[0] MPI startup(): 42 1110678 ortce-gnrap3 {73-74,329-330}
[0] MPI startup(): 43 1110610 ortce-gnrap3 {75-76,331-332}
[0] MPI startup(): 44 1110655 ortce-gnrap3 {77,333}
[0] MPI startup(): 45 1110611 ortce-gnrap3 {78-79,334-335}
[0] MPI startup(): 46 1110619 ortce-gnrap3 {80-81,336-337}
[0] MPI startup(): 47 1110618 ortce-gnrap3 {82-83,338-339}
[0] MPI startup(): 48 1110622 ortce-gnrap3 {84-85,340-341}
[0] MPI startup(): 49 1110633 ortce-gnrap3 {86,342}
[0] MPI startup(): 50 1110658 ortce-gnrap3 {87-88,343-344}
[0] MPI startup(): 51 1110662 ortce-gnrap3 {89-90,345-346}
[0] MPI startup(): 52 1110734 ortce-gnrap3 {91-92,347-348}
[0] MPI startup(): 53 1110635 ortce-gnrap3 {93-94,349-350}
[0] MPI startup(): 54 1110674 ortce-gnrap3 {95,351}
[0] MPI startup(): 55 1110664 ortce-gnrap3 {96-97,352-353}
[0] MPI startup(): 56 1110731 ortce-gnrap3 {98-99,354-355}
[0] MPI startup(): 57 1110673 ortce-gnrap3 {100-101,356-357}
[0] MPI startup(): 58 1110644 ortce-gnrap3 {102-103,358-359}
[0] MPI startup(): 59 1110732 ortce-gnrap3 {104-105,360-361}
[0] MPI startup(): 60 1110677 ortce-gnrap3 {106,362}
[0] MPI startup(): 61 1110667 ortce-gnrap3 {107-108,363-364}
[0] MPI startup(): 62 1110735 ortce-gnrap3 {109-110,365-366}
[0] MPI startup(): 63 1110727 ortce-gnrap3 {111-112,367-368}
[0] MPI startup(): 64 1110679 ortce-gnrap3 {113-114,369-370}
[0] MPI startup(): 65 1110691 ortce-gnrap3 {115-116,371-372}
[0] MPI startup(): 66 1110730 ortce-gnrap3 {117,373}
[0] MPI startup(): 67 1110682 ortce-gnrap3 {118-119,374-375}
[0] MPI startup(): 68 1110717 ortce-gnrap3 {120-121,376-377}
[0] MPI startup(): 69 1110720 ortce-gnrap3 {122-123,378-379}
[0] MPI startup(): 70 1110714 ortce-gnrap3 {124-125,380-381}
[0] MPI startup(): 71 1110722 ortce-gnrap3 {126-127,382-383}
[0] MPI startup(): 72 1110616 ortce-gnrap3 {128,384}
[0] MPI startup(): 73 1110690 ortce-gnrap3 {129-130,385-386}
[0] MPI startup(): 74 1110603 ortce-gnrap3 {131-132,387-388}
[0] MPI startup(): 75 1110671 ortce-gnrap3 {133,389}
[0] MPI startup(): 76 1110599 ortce-gnrap3 {134-135,390-391}
[0] MPI startup(): 77 1110724 ortce-gnrap3 {136-137,392-393}
[0] MPI startup(): 78 1110685 ortce-gnrap3 {138-139,394-395}
[0] MPI startup(): 79 1110580 ortce-gnrap3 {140,396}
[0] MPI startup(): 80 1110621 ortce-gnrap3 {141-142,397-398}
[0] MPI startup(): 81 1110657 ortce-gnrap3 {143-144,399-400}
[0] MPI startup(): 82 1110711 ortce-gnrap3 {145,401}
[0] MPI startup(): 83 1110695 ortce-gnrap3 {146-147,402-403}
[0] MPI startup(): 84 1110712 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 85 1110628 ortce-gnrap3 {150-151,406-407}
[0] MPI startup(): 86 1110700 ortce-gnrap3 {152,408}
[0] MPI startup(): 87 1110723 ortce-gnrap3 {153-154,409-410}
[0] MPI startup(): 88 1110729 ortce-gnrap3 {155-156,411-412}
[0] MPI startup(): 89 1110581 ortce-gnrap3 {157,413}
[0] MPI startup(): 90 1110602 ortce-gnrap3 {158-159,414-415}
[0] MPI startup(): 91 1110725 ortce-gnrap3 {160-161,416-417}
[0] MPI startup(): 92 1110726 ortce-gnrap3 {162-163,418-419}
[0] MPI startup(): 93 1110579 ortce-gnrap3 {164,420}
[0] MPI startup(): 94 1110702 ortce-gnrap3 {165-166,421-422}
[0] MPI startup(): 95 1110591 ortce-gnrap3 {167-168,423-424}
[0] MPI startup(): 96 1110694 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 97 1110604 ortce-gnrap3 {171,427}
[0] MPI startup(): 98 1110601 ortce-gnrap3 {172-173,428-429}
[0] MPI startup(): 99 1110620 ortce-gnrap3 {174-175,430-431}
[0] MPI startup(): 100 1110605 ortce-gnrap3 {176-177,432-433}
[0] MPI startup(): 101 1110615 ortce-gnrap3 {178,434}
[0] MPI startup(): 102 1110689 ortce-gnrap3 {179-180,435-436}
[0] MPI startup(): 103 1110627 ortce-gnrap3 {181-182,437-438}
[0] MPI startup(): 104 1110612 ortce-gnrap3 {183-184,439-440}
[0] MPI startup(): 105 1110632 ortce-gnrap3 {185-186,441-442}
[0] MPI startup(): 106 1110623 ortce-gnrap3 {187,443}
[0] MPI startup(): 107 1110624 ortce-gnrap3 {188-189,444-445}
[0] MPI startup(): 108 1110626 ortce-gnrap3 {190-191,446-447}
[0] MPI startup(): 109 1110637 ortce-gnrap3 {192-193,448-449}
[0] MPI startup(): 110 1110692 ortce-gnrap3 {194-195,450-451}
[0] MPI startup(): 111 1110646 ortce-gnrap3 {196,452}
[0] MPI startup(): 112 1110630 ortce-gnrap3 {197-198,453-454}
[0] MPI startup(): 113 1110638 ortce-gnrap3 {199-200,455-456}
[0] MPI startup(): 114 1110647 ortce-gnrap3 {201-202,457-458}
[0] MPI startup(): 115 1110733 ortce-gnrap3 {203-204,459-460}
[0] MPI startup(): 116 1110588 ortce-gnrap3 {205,461}
[0] MPI startup(): 117 1110648 ortce-gnrap3 {206-207,462-463}
[0] MPI startup(): 118 1110640 ortce-gnrap3 {208-209,464-465}
[0] MPI startup(): 119 1110653 ortce-gnrap3 {210-211,466-467}
[0] MPI startup(): 120 1110650 ortce-gnrap3 {212-213,468-469}
[0] MPI startup(): 121 1110683 ortce-gnrap3 {214,470}
[0] MPI startup(): 122 1110661 ortce-gnrap3 {215-216,471-472}
[0] MPI startup(): 123 1110681 ortce-gnrap3 {217-218,473-474}
[0] MPI startup(): 124 1110693 ortce-gnrap3 {219-220,475-476}
[0] MPI startup(): 125 1110688 ortce-gnrap3 {221-222,477-478}
[0] MPI startup(): 126 1110675 ortce-gnrap3 {223,479}
[0] MPI startup(): 127 1110634 ortce-gnrap3 {224-225,480-481}
[0] MPI startup(): 128 1110698 ortce-gnrap3 {226-227,482-483}
[0] MPI startup(): 129 1110701 ortce-gnrap3 {228-229,484-485}
[0] MPI startup(): 130 1110708 ortce-gnrap3 {230-231,486-487}
[0] MPI startup(): 131 1110639 ortce-gnrap3 {232-233,488-489}
[0] MPI startup(): 132 1110606 ortce-gnrap3 {234,490}
[0] MPI startup(): 133 1110707 ortce-gnrap3 {235-236,491-492}
[0] MPI startup(): 134 1110710 ortce-gnrap3 {237-238,493-494}
[0] MPI startup(): 135 1110613 ortce-gnrap3 {239-240,495-496}
[0] MPI startup(): 136 1110617 ortce-gnrap3 {241-242,497-498}
[0] MPI startup(): 137 1110651 ortce-gnrap3 {243-244,499-500}
[0] MPI startup(): 138 1110629 ortce-gnrap3 {245,501}
[0] MPI startup(): 139 1110608 ortce-gnrap3 {246-247,502-503}
[0] MPI startup(): 140 1110652 ortce-gnrap3 {248-249,504-505}
[0] MPI startup(): 141 1110668 ortce-gnrap3 {250-251,506-507}
[0] MPI startup(): 142 1110645 ortce-gnrap3 {252-253,508-509}
[0] MPI startup(): 143 1110660 ortce-gnrap3 {254-255,510-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
9 by 4 by 4 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.021 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1110587 tid 1110587 thread 0 bound to OS proc set {44}
OMP: pid 1110655 tid 1110655 thread 0 bound to OS proc set {77}
OMP: pid 1110662 tid 1110662 thread 0 bound to OS proc set {89}
OMP: pid 1110734 tid 1110734 thread 0 bound to OS proc set {91}
OMP: pid 1110682 tid 1110682 thread 0 bound to OS proc set {118}
OMP: pid 1110594 tid 1110594 thread 0 bound to OS proc set {24}
OMP: pid 1110686 tid 1110686 thread 0 bound to OS proc set {48}
OMP: pid 1110708 tid 1110708 thread 0 bound to OS proc set {230}
OMP: pid 1110592 tid 1110592 thread 0 bound to OS proc set {17}
OMP: pid 1110676 tid 1110676 thread 0 bound to OS proc set {29}
OMP: pid 1110672 tid 1110672 thread 0 bound to OS proc set {53}
OMP: pid 1110611 tid 1110611 thread 0 bound to OS proc set {78}
OMP: pid 1110619 tid 1110619 thread 0 bound to OS proc set {80}
OMP: pid 1110622 tid 1110622 thread 0 bound to OS proc set {84}
OMP: pid 1110604 tid 1110604 thread 0 bound to OS proc set {171}
OMP: pid 1110605 tid 1110605 thread 0 bound to OS proc set {176}
OMP: pid 1110615 tid 1110615 thread 0 bound to OS proc set {178}
OMP: pid 1110638 tid 1110638 thread 0 bound to OS proc set {199}
OMP: pid 1110588 tid 1110588 thread 0 bound to OS proc set {205}
OMP: pid 1110661 tid 1110661 thread 0 bound to OS proc set {215}
OMP: pid 1110675 tid 1110675 thread 0 bound to OS proc set {223}
OMP: pid 1110668 tid 1110668 thread 0 bound to OS proc set {250}
OMP: pid 1110578 tid 1110578 thread 0 bound to OS proc set {0}
OMP: pid 1110706 tid 1110706 thread 0 bound to OS proc set {3}
OMP: pid 1110607 tid 1110607 thread 0 bound to OS proc set {8}
OMP: pid 1110877 tid 1110877 thread 0 bound to OS proc set {13}
OMP: pid 1110716 tid 1110716 thread 0 bound to OS proc set {20}
OMP: pid 1110593 tid 1110593 thread 0 bound to OS proc set {22}
OMP: pid 1110614 tid 1110614 thread 0 bound to OS proc set {25}
OMP: pid 1110642 tid 1110642 thread 0 bound to OS proc set {36}
OMP: pid 1110699 tid 1110699 thread 0 bound to OS proc set {43}
OMP: pid 1110659 tid 1110659 thread 0 bound to OS proc set {55}
OMP: pid 1110663 tid 1110663 thread 0 bound to OS proc set {57}
OMP: pid 1110643 tid 1110643 thread 0 bound to OS proc set {59}
OMP: pid 1110709 tid 1110709 thread 0 bound to OS proc set {62}
OMP: pid 1110584 tid 1110584 thread 0 bound to OS proc set {66}
OMP: pid 1110586 tid 1110586 thread 0 bound to OS proc set {68}
OMP: pid 1110600 tid 1110600 thread 0 bound to OS proc set {71}
OMP: pid 1110658 tid 1110658 thread 0 bound to OS proc set {87}
OMP: pid 1110664 tid 1110664 thread 0 bound to OS proc set {96}
OMP: pid 1110732 tid 1110732 thread 0 bound to OS proc set {104}
OMP: pid 1110679 tid 1110679 thread 0 bound to OS proc set {113}
OMP: pid 1110730 tid 1110730 thread 0 bound to OS proc set {117}
OMP: pid 1110717 tid 1110717 thread 0 bound to OS proc set {120}
OMP: pid 1110722 tid 1110722 thread 0 bound to OS proc set {126}
OMP: pid 1110616 tid 1110616 thread 0 bound to OS proc set {128}
OMP: pid 1110603 tid 1110603 thread 0 bound to OS proc set {131}
OMP: pid 1110599 tid 1110599 thread 0 bound to OS proc set {134}
OMP: pid 1110621 tid 1110621 thread 0 bound to OS proc set {141}
OMP: pid 1110711 tid 1110711 thread 0 bound to OS proc set {145}
OMP: pid 1110695 tid 1110695 thread 0 bound to OS proc set {146}
OMP: pid 1110700 tid 1110700 thread 0 bound to OS proc set {152}
OMP: pid 1110729 tid 1110729 thread 0 bound to OS proc set {155}
OMP: pid 1110579 tid 1110579 thread 0 bound to OS proc set {164}
OMP: pid 1110702 tid 1110702 thread 0 bound to OS proc set {165}
OMP: pid 1110591 tid 1110591 thread 0 bound to OS proc set {167}
OMP: pid 1110694 tid 1110694 thread 0 bound to OS proc set {169}
OMP: pid 1110601 tid 1110601 thread 0 bound to OS proc set {172}
OMP: pid 1110689 tid 1110689 thread 0 bound to OS proc set {179}
OMP: pid 1110632 tid 1110632 thread 0 bound to OS proc set {185}
OMP: pid 1110626 tid 1110626 thread 0 bound to OS proc set {190}
OMP: pid 1110630 tid 1110630 thread 0 bound to OS proc set {197}
OMP: pid 1110648 tid 1110648 thread 0 bound to OS proc set {206}
OMP: pid 1110707 tid 1110707 thread 0 bound to OS proc set {235}
OMP: pid 1110613 tid 1110613 thread 0 bound to OS proc set {239}
OMP: pid 1110651 tid 1110651 thread 0 bound to OS proc set {243}
OMP: pid 1110629 tid 1110629 thread 0 bound to OS proc set {245}
OMP: pid 1110652 tid 1110652 thread 0 bound to OS proc set {248}
OMP: pid 1110705 tid 1110705 thread 0 bound to OS proc set {1}
OMP: pid 1110598 tid 1110598 thread 0 bound to OS proc set {5}
OMP: pid 1110704 tid 1110704 thread 0 bound to OS proc set {6}
OMP: pid 1110590 tid 1110590 thread 0 bound to OS proc set {10}
OMP: pid 1110687 tid 1110687 thread 0 bound to OS proc set {12}
OMP: pid 1110684 tid 1110684 thread 0 bound to OS proc set {15}
OMP: pid 1110715 tid 1110715 thread 0 bound to OS proc set {18}
OMP: pid 1110609 tid 1110609 thread 0 bound to OS proc set {27}
OMP: pid 1110719 tid 1110719 thread 0 bound to OS proc set {30}
OMP: pid 1110696 tid 1110696 thread 0 bound to OS proc set {32}
OMP: pid 1110713 tid 1110713 thread 0 bound to OS proc set {34}
OMP: pid 1110665 tid 1110665 thread 0 bound to OS proc set {37}
OMP: pid 1110703 tid 1110703 thread 0 bound to OS proc set {39}
OMP: pid 1110670 tid 1110670 thread 0 bound to OS proc set {41}
OMP: pid 1110669 tid 1110669 thread 0 bound to OS proc set {46}
OMP: pid 1110583 tid 1110583 thread 0 bound to OS proc set {50}
OMP: pid 1110649 tid 1110649 thread 0 bound to OS proc set {51}
OMP: pid 1110697 tid 1110697 thread 0 bound to OS proc set {60}
OMP: pid 1110585 tid 1110585 thread 0 bound to OS proc set {64}
OMP: pid 1110596 tid 1110596 thread 0 bound to OS proc set {69}
OMP: pid 1110678 tid 1110678 thread 0 bound to OS proc set {73}
OMP: pid 1110610 tid 1110610 thread 0 bound to OS proc set {75}
OMP: pid 1110618 tid 1110618 thread 0 bound to OS proc set {82}
OMP: pid 1110633 tid 1110633 thread 0 bound to OS proc set {86}
OMP: pid 1110635 tid 1110635 thread 0 bound to OS proc set {93}
OMP: pid 1110674 tid 1110674 thread 0 bound to OS proc set {95}
OMP: pid 1110731 tid 1110731 thread 0 bound to OS proc set {98}
OMP: pid 1110673 tid 1110673 thread 0 bound to OS proc set {100}
OMP: pid 1110644 tid 1110644 thread 0 bound to OS proc set {102}
OMP: pid 1110677 tid 1110677 thread 0 bound to OS proc set {106}
OMP: pid 1110667 tid 1110667 thread 0 bound to OS proc set {107}
OMP: pid 1110735 tid 1110735 thread 0 bound to OS proc set {109}
OMP: pid 1110727 tid 1110727 thread 0 bound to OS proc set {111}
OMP: pid 1110691 tid 1110691 thread 0 bound to OS proc set {115}
OMP: pid 1110720 tid 1110720 thread 0 bound to OS proc set {122}
OMP: pid 1110714 tid 1110714 thread 0 bound to OS proc set {124}
OMP: pid 1110690 tid 1110690 thread 0 bound to OS proc set {129}
OMP: pid 1110671 tid 1110671 thread 0 bound to OS proc set {133}
OMP: pid 1110724 tid 1110724 thread 0 bound to OS proc set {136}
OMP: pid 1110685 tid 1110685 thread 0 bound to OS proc set {138}
OMP: pid 1110580 tid 1110580 thread 0 bound to OS proc set {140}
OMP: pid 1110657 tid 1110657 thread 0 bound to OS proc set {143}
OMP: pid 1110712 tid 1110712 thread 0 bound to OS proc set {148}
OMP: pid 1110628 tid 1110628 thread 0 bound to OS proc set {150}
OMP: pid 1110723 tid 1110723 thread 0 bound to OS proc set {153}
OMP: pid 1110581 tid 1110581 thread 0 bound to OS proc set {157}
OMP: pid 1110602 tid 1110602 thread 0 bound to OS proc set {158}
OMP: pid 1110725 tid 1110725 thread 0 bound to OS proc set {160}
OMP: pid 1110726 tid 1110726 thread 0 bound to OS proc set {162}
OMP: pid 1110620 tid 1110620 thread 0 bound to OS proc set {174}
OMP: pid 1110627 tid 1110627 thread 0 bound to OS proc set {181}
OMP: pid 1110612 tid 1110612 thread 0 bound to OS proc set {183}
OMP: pid 1110623 tid 1110623 thread 0 bound to OS proc set {187}
OMP: pid 1110624 tid 1110624 thread 0 bound to OS proc set {188}
OMP: pid 1110637 tid 1110637 thread 0 bound to OS proc set {192}
OMP: pid 1110692 tid 1110692 thread 0 bound to OS proc set {194}
OMP: pid 1110646 tid 1110646 thread 0 bound to OS proc set {196}
OMP: pid 1110647 tid 1110647 thread 0 bound to OS proc set {201}
OMP: pid 1110733 tid 1110733 thread 0 bound to OS proc set {203}
OMP: pid 1110640 tid 1110640 thread 0 bound to OS proc set {208}
OMP: pid 1110653 tid 1110653 thread 0 bound to OS proc set {210}
OMP: pid 1110650 tid 1110650 thread 0 bound to OS proc set {212}
OMP: pid 1110683 tid 1110683 thread 0 bound to OS proc set {214}
OMP: pid 1110681 tid 1110681 thread 0 bound to OS proc set {217}
OMP: pid 1110693 tid 1110693 thread 0 bound to OS proc set {219}
OMP: pid 1110688 tid 1110688 thread 0 bound to OS proc set {221}
OMP: pid 1110634 tid 1110634 thread 0 bound to OS proc set {224}
OMP: pid 1110698 tid 1110698 thread 0 bound to OS proc set {226}
OMP: pid 1110701 tid 1110701 thread 0 bound to OS proc set {228}
OMP: pid 1110639 tid 1110639 thread 0 bound to OS proc set {232}
OMP: pid 1110606 tid 1110606 thread 0 bound to OS proc set {234}
OMP: pid 1110710 tid 1110710 thread 0 bound to OS proc set {237}
OMP: pid 1110617 tid 1110617 thread 0 bound to OS proc set {241}
OMP: pid 1110608 tid 1110608 thread 0 bound to OS proc set {246}
OMP: pid 1110645 tid 1110645 thread 0 bound to OS proc set {252}
OMP: pid 1110660 tid 1110660 thread 0 bound to OS proc set {254}
Per MPI rank memory allocation (min/avg/max) = 1932 | 1985 | 2058 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.827307 on 144 procs for 10 steps with 32768000 atoms
Performance: 5.222 ns/day, 4.596 hours/ns, 12.087 timesteps/s, 396.080 Matom-step/s
99.7% CPU use with 144 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59467 | 0.60511 | 0.6195 | 0.6 | 73.14
Neigh | 0.038936 | 0.040404 | 0.042422 | 0.3 | 4.88
Comm | 0.068694 | 0.079766 | 0.096085 | 2.2 | 9.64
Output | 0.001502 | 0.0025224 | 0.0046876 | 1.5 | 0.30
Modify | 0.055362 | 0.076906 | 0.088032 | 2.5 | 9.30
Other | | 0.02259 | | | 2.73
Nlocal: 227556 ave 228724 max 227100 min
Histogram: 75 18 19 0 0 0 0 0 17 15
Nghost: 66464.4 ave 67856 max 64124 min
Histogram: 16 0 0 32 0 0 32 14 18 32
Neighs: 8.56559e+06 ave 8.61518e+06 max 8.54075e+06 min
Histogram: 34 22 39 14 3 0 2 11 7 12
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1932 | 1985 | 2058 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.023
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 44.2484 on 144 procs for 500 steps with 32768000 atoms
Performance: 4.882 ns/day, 4.916 hours/ns, 11.300 timesteps/s, 370.273 Matom-step/s
99.9% CPU use with 144 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 30.364 | 30.732 | 31.157 | 2.8 | 69.45
Neigh | 3.4139 | 3.4637 | 3.798 | 2.7 | 7.83
Comm | 4.5018 | 4.9316 | 5.8841 | 10.7 | 11.15
Output | 0.017431 | 0.029365 | 0.048484 | 4.2 | 0.07
Modify | 3.1082 | 4.1009 | 4.5841 | 16.3 | 9.27
Other | | 0.9913 | | | 2.24
Nlocal: 227556 ave 228840 max 226684 min
Histogram: 8 17 45 28 11 3 3 3 16 10
Nghost: 66460.4 ave 68041 max 63930 min
Histogram: 6 7 11 17 6 4 25 24 23 21
Neighs: 8.58956e+06 ave 8.64856e+06 max 8.55392e+06 min
Histogram: 8 30 33 29 7 8 5 10 8 6
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:45
Info: 52/144 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_5 #
#################################################################################################################################################################################################################
* Info: Detected 168 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
[0] MPI startup(): 1 0 eno1
[0] MPI startup(): 2 0 eno1
[0] MPI startup(): 3 0 eno1
[0] MPI startup(): 4 0 eno1
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[0] MPI startup(): 8 0 eno1
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[0] MPI startup(): 10 0 eno1
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[0] MPI startup(): 12 0 eno1
[0] MPI startup(): 13 0 eno1
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[0] MPI startup(): 21 0 eno1
[0] MPI startup(): 22 0 eno1
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[0] MPI startup(): 24 0 eno1
[0] MPI startup(): 25 0 eno1
[0] MPI startup(): 26 0 eno1
[0] MPI startup(): 27 0 eno1
[0] MPI startup(): 28 0 eno1
[0] MPI startup(): 29 0 eno1
[0] MPI startup(): 30 0 eno1
[0] MPI startup(): 31 0 eno1
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[0] MPI startup(): 90 0 eno1
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[0] MPI startup(): 138 0 eno1
[0] MPI startup(): 139 0 eno1
[0] MPI startup(): 140 0 eno1
[0] MPI startup(): 141 0 eno1
[0] MPI startup(): 142 0 eno1
[0] MPI startup(): 143 0 eno1
[0] MPI startup(): 144 0 eno1
[0] MPI startup(): 145 0 eno1
[0] MPI startup(): 146 0 eno1
[0] MPI startup(): 147 0 eno1
[0] MPI startup(): 148 0 eno1
[0] MPI startup(): 149 0 eno1
[0] MPI startup(): 150 0 eno1
[0] MPI startup(): 151 0 eno1
[0] MPI startup(): 152 0 eno1
[0] MPI startup(): 153 0 eno1
[0] MPI startup(): 154 0 eno1
[0] MPI startup(): 155 0 eno1
[0] MPI startup(): 156 0 eno1
[0] MPI startup(): 157 0 eno1
[0] MPI startup(): 158 0 eno1
[0] MPI startup(): 159 0 eno1
[0] MPI startup(): 160 0 eno1
[0] MPI startup(): 161 0 eno1
[0] MPI startup(): 162 0 eno1
[0] MPI startup(): 163 0 eno1
[0] MPI startup(): 164 0 eno1
[0] MPI startup(): 165 0 eno1
[0] MPI startup(): 166 0 eno1
[0] MPI startup(): 167 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1114148 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1114141 ortce-gnrap3 {1,257}
[0] MPI startup(): 2 1114283 ortce-gnrap3 {2-3,258-259}
[0] MPI startup(): 3 1114136 ortce-gnrap3 {4,260}
[0] MPI startup(): 4 1114151 ortce-gnrap3 {5-6,261-262}
[0] MPI startup(): 5 1114133 ortce-gnrap3 {7,263}
[0] MPI startup(): 6 1114129 ortce-gnrap3 {8-9,264-265}
[0] MPI startup(): 7 1114138 ortce-gnrap3 {10,266}
[0] MPI startup(): 8 1114128 ortce-gnrap3 {11-12,267-268}
[0] MPI startup(): 9 1114123 ortce-gnrap3 {13,269}
[0] MPI startup(): 10 1114119 ortce-gnrap3 {14-15,270-271}
[0] MPI startup(): 11 1114121 ortce-gnrap3 {16,272}
[0] MPI startup(): 12 1114115 ortce-gnrap3 {17-18,273-274}
[0] MPI startup(): 13 1114145 ortce-gnrap3 {19,275}
[0] MPI startup(): 14 1114126 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 15 1114139 ortce-gnrap3 {22,278}
[0] MPI startup(): 16 1114149 ortce-gnrap3 {23-24,279-280}
[0] MPI startup(): 17 1114147 ortce-gnrap3 {25,281}
[0] MPI startup(): 18 1114144 ortce-gnrap3 {26-27,282-283}
[0] MPI startup(): 19 1114124 ortce-gnrap3 {28,284}
[0] MPI startup(): 20 1114114 ortce-gnrap3 {29-30,285-286}
[0] MPI startup(): 21 1114118 ortce-gnrap3 {31,287}
[0] MPI startup(): 22 1114143 ortce-gnrap3 {32-33,288-289}
[0] MPI startup(): 23 1113994 ortce-gnrap3 {34,290}
[0] MPI startup(): 24 1114142 ortce-gnrap3 {35-36,291-292}
[0] MPI startup(): 25 1114137 ortce-gnrap3 {37,293}
[0] MPI startup(): 26 1114116 ortce-gnrap3 {38-39,294-295}
[0] MPI startup(): 27 1114130 ortce-gnrap3 {40,296}
[0] MPI startup(): 28 1114140 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 29 1114028 ortce-gnrap3 {43,299}
[0] MPI startup(): 30 1114013 ortce-gnrap3 {44-45,300-301}
[0] MPI startup(): 31 1113940 ortce-gnrap3 {46,302}
[0] MPI startup(): 32 1114019 ortce-gnrap3 {47-48,303-304}
[0] MPI startup(): 33 1113950 ortce-gnrap3 {49,305}
[0] MPI startup(): 34 1114023 ortce-gnrap3 {50-51,306-307}
[0] MPI startup(): 35 1113960 ortce-gnrap3 {52,308}
[0] MPI startup(): 36 1114009 ortce-gnrap3 {53-54,309-310}
[0] MPI startup(): 37 1114003 ortce-gnrap3 {55,311}
[0] MPI startup(): 38 1114015 ortce-gnrap3 {56-57,312-313}
[0] MPI startup(): 39 1114024 ortce-gnrap3 {58,314}
[0] MPI startup(): 40 1113947 ortce-gnrap3 {59-60,315-316}
[0] MPI startup(): 41 1114007 ortce-gnrap3 {61,317}
[0] MPI startup(): 42 1113996 ortce-gnrap3 {62-63,318-319}
[0] MPI startup(): 43 1114010 ortce-gnrap3 {64-65,320-321}
[0] MPI startup(): 44 1114002 ortce-gnrap3 {66,322}
[0] MPI startup(): 45 1114018 ortce-gnrap3 {67-68,323-324}
[0] MPI startup(): 46 1114017 ortce-gnrap3 {69,325}
[0] MPI startup(): 47 1114038 ortce-gnrap3 {70-71,326-327}
[0] MPI startup(): 48 1114042 ortce-gnrap3 {72,328}
[0] MPI startup(): 49 1113943 ortce-gnrap3 {73-74,329-330}
[0] MPI startup(): 50 1113997 ortce-gnrap3 {75,331}
[0] MPI startup(): 51 1113999 ortce-gnrap3 {76-77,332-333}
[0] MPI startup(): 52 1114004 ortce-gnrap3 {78,334}
[0] MPI startup(): 53 1114031 ortce-gnrap3 {79-80,335-336}
[0] MPI startup(): 54 1114036 ortce-gnrap3 {81,337}
[0] MPI startup(): 55 1114057 ortce-gnrap3 {82-83,338-339}
[0] MPI startup(): 56 1114073 ortce-gnrap3 {84-85,340-341}
[0] MPI startup(): 57 1114033 ortce-gnrap3 {86,342}
[0] MPI startup(): 58 1113939 ortce-gnrap3 {87-88,343-344}
[0] MPI startup(): 59 1113945 ortce-gnrap3 {89,345}
[0] MPI startup(): 60 1113965 ortce-gnrap3 {90-91,346-347}
[0] MPI startup(): 61 1113952 ortce-gnrap3 {92,348}
[0] MPI startup(): 62 1113961 ortce-gnrap3 {93-94,349-350}
[0] MPI startup(): 63 1113988 ortce-gnrap3 {95,351}
[0] MPI startup(): 64 1113955 ortce-gnrap3 {96-97,352-353}
[0] MPI startup(): 65 1114039 ortce-gnrap3 {98-99,354-355}
[0] MPI startup(): 66 1113971 ortce-gnrap3 {100,356}
[0] MPI startup(): 67 1113938 ortce-gnrap3 {101-102,357-358}
[0] MPI startup(): 68 1114044 ortce-gnrap3 {103,359}
[0] MPI startup(): 69 1113957 ortce-gnrap3 {104-105,360-361}
[0] MPI startup(): 70 1114026 ortce-gnrap3 {106,362}
[0] MPI startup(): 71 1114037 ortce-gnrap3 {107-108,363-364}
[0] MPI startup(): 72 1114030 ortce-gnrap3 {109,365}
[0] MPI startup(): 73 1114032 ortce-gnrap3 {110-111,366-367}
[0] MPI startup(): 74 1113958 ortce-gnrap3 {112-113,368-369}
[0] MPI startup(): 75 1113937 ortce-gnrap3 {114,370}
[0] MPI startup(): 76 1114029 ortce-gnrap3 {115-116,371-372}
[0] MPI startup(): 77 1113936 ortce-gnrap3 {117,373}
[0] MPI startup(): 78 1113951 ortce-gnrap3 {118-119,374-375}
[0] MPI startup(): 79 1113954 ortce-gnrap3 {120,376}
[0] MPI startup(): 80 1113949 ortce-gnrap3 {121-122,377-378}
[0] MPI startup(): 81 1113944 ortce-gnrap3 {123,379}
[0] MPI startup(): 82 1114000 ortce-gnrap3 {124-125,380-381}
[0] MPI startup(): 83 1114020 ortce-gnrap3 {126-127,382-383}
[0] MPI startup(): 84 1114006 ortce-gnrap3 {128,384}
[0] MPI startup(): 85 1114022 ortce-gnrap3 {129,385}
[0] MPI startup(): 86 1114005 ortce-gnrap3 {130-131,386-387}
[0] MPI startup(): 87 1113964 ortce-gnrap3 {132,388}
[0] MPI startup(): 88 1113990 ortce-gnrap3 {133-134,389-390}
[0] MPI startup(): 89 1114041 ortce-gnrap3 {135,391}
[0] MPI startup(): 90 1114048 ortce-gnrap3 {136-137,392-393}
[0] MPI startup(): 91 1114049 ortce-gnrap3 {138,394}
[0] MPI startup(): 92 1114047 ortce-gnrap3 {139-140,395-396}
[0] MPI startup(): 93 1114053 ortce-gnrap3 {141,397}
[0] MPI startup(): 94 1113980 ortce-gnrap3 {142-143,398-399}
[0] MPI startup(): 95 1113986 ortce-gnrap3 {144,400}
[0] MPI startup(): 96 1114063 ortce-gnrap3 {145-146,401-402}
[0] MPI startup(): 97 1114061 ortce-gnrap3 {147,403}
[0] MPI startup(): 98 1113962 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 99 1113963 ortce-gnrap3 {150,406}
[0] MPI startup(): 100 1113973 ortce-gnrap3 {151-152,407-408}
[0] MPI startup(): 101 1113968 ortce-gnrap3 {153,409}
[0] MPI startup(): 102 1113969 ortce-gnrap3 {154-155,410-411}
[0] MPI startup(): 103 1113975 ortce-gnrap3 {156,412}
[0] MPI startup(): 104 1113983 ortce-gnrap3 {157-158,413-414}
[0] MPI startup(): 105 1113972 ortce-gnrap3 {159,415}
[0] MPI startup(): 106 1113967 ortce-gnrap3 {160-161,416-417}
[0] MPI startup(): 107 1113977 ortce-gnrap3 {162,418}
[0] MPI startup(): 108 1113991 ortce-gnrap3 {163-164,419-420}
[0] MPI startup(): 109 1113982 ortce-gnrap3 {165,421}
[0] MPI startup(): 110 1113984 ortce-gnrap3 {166-167,422-423}
[0] MPI startup(): 111 1113979 ortce-gnrap3 {168,424}
[0] MPI startup(): 112 1114011 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 113 1114068 ortce-gnrap3 {171,427}
[0] MPI startup(): 114 1114056 ortce-gnrap3 {172-173,428-429}
[0] MPI startup(): 115 1114067 ortce-gnrap3 {174,430}
[0] MPI startup(): 116 1114069 ortce-gnrap3 {175-176,431-432}
[0] MPI startup(): 117 1114110 ortce-gnrap3 {177,433}
[0] MPI startup(): 118 1114077 ortce-gnrap3 {178-179,434-435}
[0] MPI startup(): 119 1114075 ortce-gnrap3 {180,436}
[0] MPI startup(): 120 1114093 ortce-gnrap3 {181-182,437-438}
[0] MPI startup(): 121 1114070 ortce-gnrap3 {183,439}
[0] MPI startup(): 122 1114091 ortce-gnrap3 {184-185,440-441}
[0] MPI startup(): 123 1114080 ortce-gnrap3 {186,442}
[0] MPI startup(): 124 1114086 ortce-gnrap3 {187-188,443-444}
[0] MPI startup(): 125 1114087 ortce-gnrap3 {189,445}
[0] MPI startup(): 126 1114096 ortce-gnrap3 {190-191,446-447}
[0] MPI startup(): 127 1114097 ortce-gnrap3 {192-193,448-449}
[0] MPI startup(): 128 1114095 ortce-gnrap3 {194,450}
[0] MPI startup(): 129 1113995 ortce-gnrap3 {195-196,451-452}
[0] MPI startup(): 130 1114108 ortce-gnrap3 {197,453}
[0] MPI startup(): 131 1114113 ortce-gnrap3 {198-199,454-455}
[0] MPI startup(): 132 1114059 ortce-gnrap3 {200,456}
[0] MPI startup(): 133 1114035 ortce-gnrap3 {201-202,457-458}
[0] MPI startup(): 134 1114062 ortce-gnrap3 {203,459}
[0] MPI startup(): 135 1114085 ortce-gnrap3 {204-205,460-461}
[0] MPI startup(): 136 1114058 ortce-gnrap3 {206,462}
[0] MPI startup(): 137 1114074 ortce-gnrap3 {207-208,463-464}
[0] MPI startup(): 138 1114078 ortce-gnrap3 {209,465}
[0] MPI startup(): 139 1114081 ortce-gnrap3 {210-211,466-467}
[0] MPI startup(): 140 1114089 ortce-gnrap3 {212-213,468-469}
[0] MPI startup(): 141 1114071 ortce-gnrap3 {214,470}
[0] MPI startup(): 142 1114052 ortce-gnrap3 {215-216,471-472}
[0] MPI startup(): 143 1114014 ortce-gnrap3 {217,473}
[0] MPI startup(): 144 1114051 ortce-gnrap3 {218-219,474-475}
[0] MPI startup(): 145 1114040 ortce-gnrap3 {220,476}
[0] MPI startup(): 146 1114083 ortce-gnrap3 {221-222,477-478}
[0] MPI startup(): 147 1114046 ortce-gnrap3 {223,479}
[0] MPI startup(): 148 1114055 ortce-gnrap3 {224-225,480-481}
[0] MPI startup(): 149 1114045 ortce-gnrap3 {226-227,482-483}
[0] MPI startup(): 150 1114076 ortce-gnrap3 {228,484}
[0] MPI startup(): 151 1114090 ortce-gnrap3 {229-230,485-486}
[0] MPI startup(): 152 1114109 ortce-gnrap3 {231,487}
[0] MPI startup(): 153 1114065 ortce-gnrap3 {232-233,488-489}
[0] MPI startup(): 154 1114043 ortce-gnrap3 {234,490}
[0] MPI startup(): 155 1114012 ortce-gnrap3 {235-236,491-492}
[0] MPI startup(): 156 1114092 ortce-gnrap3 {237,493}
[0] MPI startup(): 157 1114106 ortce-gnrap3 {238-239,494-495}
[0] MPI startup(): 158 1114102 ortce-gnrap3 {240-241,496-497}
[0] MPI startup(): 159 1114064 ortce-gnrap3 {242,498}
[0] MPI startup(): 160 1114105 ortce-gnrap3 {243-244,499-500}
[0] MPI startup(): 161 1114082 ortce-gnrap3 {245,501}
[0] MPI startup(): 162 1114066 ortce-gnrap3 {246-247,502-503}
[0] MPI startup(): 163 1114107 ortce-gnrap3 {248,504}
[0] MPI startup(): 164 1114099 ortce-gnrap3 {249-250,505-506}
[0] MPI startup(): 165 1114104 ortce-gnrap3 {251,507}
[0] MPI startup(): 166 1114100 ortce-gnrap3 {252-253,508-509}
[0] MPI startup(): 167 1113989 ortce-gnrap3 {254-255,510-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
7 by 4 by 6 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.020 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1114136 tid 1114136 thread 0 bound to OS proc set {4}
OMP: pid 1113996 tid 1113996 thread 0 bound to OS proc set {62}
OMP: pid 1114030 tid 1114030 thread 0 bound to OS proc set {109}
OMP: pid 1114283 tid 1114283 thread 0 bound to OS proc set {2}
OMP: pid 1114151 tid 1114151 thread 0 bound to OS proc set {5}
OMP: pid 1114145 tid 1114145 thread 0 bound to OS proc set {19}
OMP: pid 1114130 tid 1114130 thread 0 bound to OS proc set {40}
OMP: pid 1113940 tid 1113940 thread 0 bound to OS proc set {46}
OMP: pid 1114023 tid 1114023 thread 0 bound to OS proc set {50}
OMP: pid 1113960 tid 1113960 thread 0 bound to OS proc set {52}
OMP: pid 1114009 tid 1114009 thread 0 bound to OS proc set {53}
OMP: pid 1114024 tid 1114024 thread 0 bound to OS proc set {58}
OMP: pid 1113947 tid 1113947 thread 0 bound to OS proc set {59}
OMP: pid 1114010 tid 1114010 thread 0 bound to OS proc set {64}
OMP: pid 1114038 tid 1114038 thread 0 bound to OS proc set {70}
OMP: pid 1114042 tid 1114042 thread 0 bound to OS proc set {72}
OMP: pid 1113943 tid 1113943 thread 0 bound to OS proc set {73}
OMP: pid 1113988 tid 1113988 thread 0 bound to OS proc set {95}
OMP: pid 1113971 tid 1113971 thread 0 bound to OS proc set {100}
OMP: pid 1114032 tid 1114032 thread 0 bound to OS proc set {110}
OMP: pid 1113937 tid 1113937 thread 0 bound to OS proc set {114}
OMP: pid 1113944 tid 1113944 thread 0 bound to OS proc set {123}
OMP: pid 1114006 tid 1114006 thread 0 bound to OS proc set {128}
OMP: pid 1113964 tid 1113964 thread 0 bound to OS proc set {132}
OMP: pid 1114049 tid 1114049 thread 0 bound to OS proc set {138}
OMP: pid 1114063 tid 1114063 thread 0 bound to OS proc set {145}
OMP: pid 1114061 tid 1114061 thread 0 bound to OS proc set {147}
OMP: pid 1113962 tid 1113962 thread 0 bound to OS proc set {148}
OMP: pid 1113969 tid 1113969 thread 0 bound to OS proc set {154}
OMP: pid 1113975 tid 1113975 thread 0 bound to OS proc set {156}
OMP: pid 1113983 tid 1113983 thread 0 bound to OS proc set {157}
OMP: pid 1113967 tid 1113967 thread 0 bound to OS proc set {160}
OMP: pid 1113991 tid 1113991 thread 0 bound to OS proc set {163}
OMP: pid 1113979 tid 1113979 thread 0 bound to OS proc set {168}
OMP: pid 1114067 tid 1114067 thread 0 bound to OS proc set {174}
OMP: pid 1114069 tid 1114069 thread 0 bound to OS proc set {175}
OMP: pid 1114110 tid 1114110 thread 0 bound to OS proc set {177}
OMP: pid 1114077 tid 1114077 thread 0 bound to OS proc set {178}
OMP: pid 1114075 tid 1114075 thread 0 bound to OS proc set {180}
OMP: pid 1114096 tid 1114096 thread 0 bound to OS proc set {190}
OMP: pid 1114095 tid 1114095 thread 0 bound to OS proc set {194}
OMP: pid 1114035 tid 1114035 thread 0 bound to OS proc set {201}
OMP: pid 1114058 tid 1114058 thread 0 bound to OS proc set {206}
OMP: pid 1114074 tid 1114074 thread 0 bound to OS proc set {207}
OMP: pid 1114078 tid 1114078 thread 0 bound to OS proc set {209}
OMP: pid 1114051 tid 1114051 thread 0 bound to OS proc set {218}
OMP: pid 1114046 tid 1114046 thread 0 bound to OS proc set {223}
OMP: pid 1114045 tid 1114045 thread 0 bound to OS proc set {226}
OMP: pid 1114090 tid 1114090 thread 0 bound to OS proc set {229}
OMP: pid 1114109 tid 1114109 thread 0 bound to OS proc set {231}
OMP: pid 1114043 tid 1114043 thread 0 bound to OS proc set {234}
OMP: pid 1114066 tid 1114066 thread 0 bound to OS proc set {246}
OMP: pid 1114148 tid 1114148 thread 0 bound to OS proc set {0}
OMP: pid 1114141 tid 1114141 thread 0 bound to OS proc set {1}
OMP: pid 1114133 tid 1114133 thread 0 bound to OS proc set {7}
OMP: pid 1114129 tid 1114129 thread 0 bound to OS proc set {8}
OMP: pid 1114138 tid 1114138 thread 0 bound to OS proc set {10}
OMP: pid 1114128 tid 1114128 thread 0 bound to OS proc set {11}
OMP: pid 1114123 tid 1114123 thread 0 bound to OS proc set {13}
OMP: pid 1114119 tid 1114119 thread 0 bound to OS proc set {14}
OMP: pid 1114121 tid 1114121 thread 0 bound to OS proc set {16}
OMP: pid 1114115 tid 1114115 thread 0 bound to OS proc set {17}
OMP: pid 1114126 tid 1114126 thread 0 bound to OS proc set {20}
OMP: pid 1114139 tid 1114139 thread 0 bound to OS proc set {22}
OMP: pid 1114149 tid 1114149 thread 0 bound to OS proc set {23}
OMP: pid 1114147 tid 1114147 thread 0 bound to OS proc set {25}
OMP: pid 1114144 tid 1114144 thread 0 bound to OS proc set {26}
OMP: pid 1114124 tid 1114124 thread 0 bound to OS proc set {28}
OMP: pid 1114114 tid 1114114 thread 0 bound to OS proc set {29}
OMP: pid 1114118 tid 1114118 thread 0 bound to OS proc set {31}
OMP: pid 1114143 tid 1114143 thread 0 bound to OS proc set {32}
OMP: pid 1113994 tid 1113994 thread 0 bound to OS proc set {34}
OMP: pid 1114142 tid 1114142 thread 0 bound to OS proc set {35}
OMP: pid 1114137 tid 1114137 thread 0 bound to OS proc set {37}
OMP: pid 1114116 tid 1114116 thread 0 bound to OS proc set {38}
OMP: pid 1114140 tid 1114140 thread 0 bound to OS proc set {41}
OMP: pid 1114028 tid 1114028 thread 0 bound to OS proc set {43}
OMP: pid 1114013 tid 1114013 thread 0 bound to OS proc set {44}
OMP: pid 1114019 tid 1114019 thread 0 bound to OS proc set {47}
OMP: pid 1113950 tid 1113950 thread 0 bound to OS proc set {49}
OMP: pid 1114003 tid 1114003 thread 0 bound to OS proc set {55}
OMP: pid 1114015 tid 1114015 thread 0 bound to OS proc set {56}
OMP: pid 1114007 tid 1114007 thread 0 bound to OS proc set {61}
OMP: pid 1114002 tid 1114002 thread 0 bound to OS proc set {66}
OMP: pid 1114018 tid 1114018 thread 0 bound to OS proc set {67}
OMP: pid 1114017 tid 1114017 thread 0 bound to OS proc set {69}
OMP: pid 1113997 tid 1113997 thread 0 bound to OS proc set {75}
OMP: pid 1113999 tid 1113999 thread 0 bound to OS proc set {76}
OMP: pid 1114004 tid 1114004 thread 0 bound to OS proc set {78}
OMP: pid 1114031 tid 1114031 thread 0 bound to OS proc set {79}
OMP: pid 1114036 tid 1114036 thread 0 bound to OS proc set {81}
OMP: pid 1114057 tid 1114057 thread 0 bound to OS proc set {82}
OMP: pid 1114073 tid 1114073 thread 0 bound to OS proc set {84}
OMP: pid 1114033 tid 1114033 thread 0 bound to OS proc set {86}
OMP: pid 1113939 tid 1113939 thread 0 bound to OS proc set {87}
OMP: pid 1113945 tid 1113945 thread 0 bound to OS proc set {89}
OMP: pid 1113965 tid 1113965 thread 0 bound to OS proc set {90}
OMP: pid 1113952 tid 1113952 thread 0 bound to OS proc set {92}
OMP: pid 1113961 tid 1113961 thread 0 bound to OS proc set {93}
OMP: pid 1113955 tid 1113955 thread 0 bound to OS proc set {96}
OMP: pid 1114039 tid 1114039 thread 0 bound to OS proc set {98}
OMP: pid 1113938 tid 1113938 thread 0 bound to OS proc set {101}
OMP: pid 1114044 tid 1114044 thread 0 bound to OS proc set {103}
OMP: pid 1113957 tid 1113957 thread 0 bound to OS proc set {104}
OMP: pid 1114026 tid 1114026 thread 0 bound to OS proc set {106}
OMP: pid 1114037 tid 1114037 thread 0 bound to OS proc set {107}
OMP: pid 1113958 tid 1113958 thread 0 bound to OS proc set {112}
OMP: pid 1114029 tid 1114029 thread 0 bound to OS proc set {115}
OMP: pid 1113936 tid 1113936 thread 0 bound to OS proc set {117}
OMP: pid 1113951 tid 1113951 thread 0 bound to OS proc set {118}
OMP: pid 1113954 tid 1113954 thread 0 bound to OS proc set {120}
OMP: pid 1113949 tid 1113949 thread 0 bound to OS proc set {121}
OMP: pid 1114000 tid 1114000 thread 0 bound to OS proc set {124}
OMP: pid 1114020 tid 1114020 thread 0 bound to OS proc set {126}
OMP: pid 1114022 tid 1114022 thread 0 bound to OS proc set {129}
OMP: pid 1114005 tid 1114005 thread 0 bound to OS proc set {130}
OMP: pid 1113990 tid 1113990 thread 0 bound to OS proc set {133}
OMP: pid 1114041 tid 1114041 thread 0 bound to OS proc set {135}
OMP: pid 1114048 tid 1114048 thread 0 bound to OS proc set {136}
OMP: pid 1114047 tid 1114047 thread 0 bound to OS proc set {139}
OMP: pid 1114053 tid 1114053 thread 0 bound to OS proc set {141}
OMP: pid 1113980 tid 1113980 thread 0 bound to OS proc set {142}
OMP: pid 1113986 tid 1113986 thread 0 bound to OS proc set {144}
OMP: pid 1113963 tid 1113963 thread 0 bound to OS proc set {150}
OMP: pid 1113973 tid 1113973 thread 0 bound to OS proc set {151}
OMP: pid 1113968 tid 1113968 thread 0 bound to OS proc set {153}
OMP: pid 1113972 tid 1113972 thread 0 bound to OS proc set {159}
OMP: pid 1113977 tid 1113977 thread 0 bound to OS proc set {162}
OMP: pid 1113982 tid 1113982 thread 0 bound to OS proc set {165}
OMP: pid 1113984 tid 1113984 thread 0 bound to OS proc set {166}
OMP: pid 1114011 tid 1114011 thread 0 bound to OS proc set {169}
OMP: pid 1114068 tid 1114068 thread 0 bound to OS proc set {171}
OMP: pid 1114056 tid 1114056 thread 0 bound to OS proc set {172}
OMP: pid 1114093 tid 1114093 thread 0 bound to OS proc set {181}
OMP: pid 1114070 tid 1114070 thread 0 bound to OS proc set {183}
OMP: pid 1114091 tid 1114091 thread 0 bound to OS proc set {184}
OMP: pid 1114080 tid 1114080 thread 0 bound to OS proc set {186}
OMP: pid 1114086 tid 1114086 thread 0 bound to OS proc set {187}
OMP: pid 1114087 tid 1114087 thread 0 bound to OS proc set {189}
OMP: pid 1114097 tid 1114097 thread 0 bound to OS proc set {192}
OMP: pid 1113995 tid 1113995 thread 0 bound to OS proc set {195}
OMP: pid 1114108 tid 1114108 thread 0 bound to OS proc set {197}
OMP: pid 1114113 tid 1114113 thread 0 bound to OS proc set {198}
OMP: pid 1114059 tid 1114059 thread 0 bound to OS proc set {200}
OMP: pid 1114062 tid 1114062 thread 0 bound to OS proc set {203}
OMP: pid 1114085 tid 1114085 thread 0 bound to OS proc set {204}
OMP: pid 1114081 tid 1114081 thread 0 bound to OS proc set {210}
OMP: pid 1114089 tid 1114089 thread 0 bound to OS proc set {212}
OMP: pid 1114071 tid 1114071 thread 0 bound to OS proc set {214}
OMP: pid 1114052 tid 1114052 thread 0 bound to OS proc set {215}
OMP: pid 1114014 tid 1114014 thread 0 bound to OS proc set {217}
OMP: pid 1114040 tid 1114040 thread 0 bound to OS proc set {220}
OMP: pid 1114083 tid 1114083 thread 0 bound to OS proc set {221}
OMP: pid 1114055 tid 1114055 thread 0 bound to OS proc set {224}
OMP: pid 1114076 tid 1114076 thread 0 bound to OS proc set {228}
OMP: pid 1114065 tid 1114065 thread 0 bound to OS proc set {232}
OMP: pid 1114012 tid 1114012 thread 0 bound to OS proc set {235}
OMP: pid 1114092 tid 1114092 thread 0 bound to OS proc set {237}
OMP: pid 1114106 tid 1114106 thread 0 bound to OS proc set {238}
OMP: pid 1114102 tid 1114102 thread 0 bound to OS proc set {240}
OMP: pid 1114064 tid 1114064 thread 0 bound to OS proc set {242}
OMP: pid 1114105 tid 1114105 thread 0 bound to OS proc set {243}
OMP: pid 1114082 tid 1114082 thread 0 bound to OS proc set {245}
OMP: pid 1114107 tid 1114107 thread 0 bound to OS proc set {248}
OMP: pid 1114099 tid 1114099 thread 0 bound to OS proc set {249}
OMP: pid 1114104 tid 1114104 thread 0 bound to OS proc set {251}
OMP: pid 1114100 tid 1114100 thread 0 bound to OS proc set {252}
OMP: pid 1113989 tid 1113989 thread 0 bound to OS proc set {254}
Per MPI rank memory allocation (min/avg/max) = 1663 | 1702 | 1754 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.766324 on 168 procs for 10 steps with 32768000 atoms
Performance: 5.637 ns/day, 4.257 hours/ns, 13.049 timesteps/s, 427.600 Matom-step/s
99.6% CPU use with 168 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54422 | 0.5543 | 0.56771 | 0.6 | 72.33
Neigh | 0.035941 | 0.037007 | 0.039132 | 0.3 | 4.83
Comm | 0.063341 | 0.072891 | 0.09029 | 2.1 | 9.51
Output | 0.001494 | 0.0020158 | 0.0028646 | 0.6 | 0.26
Modify | 0.059851 | 0.078889 | 0.086958 | 1.7 | 10.29
Other | | 0.02122 | | | 2.77
Nlocal: 195048 ave 196955 max 192857 min
Histogram: 24 0 16 0 48 16 0 32 0 32
Nghost: 60301 ave 61773 max 58825 min
Histogram: 32 12 4 22 11 15 0 40 12 20
Neighs: 7.34194e+06 ave 7.44753e+06 max 7.25865e+06 min
Histogram: 24 7 33 2 30 24 16 15 1 16
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1663 | 1702 | 1754 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 41.0145 on 168 procs for 500 steps with 32768000 atoms
Performance: 5.266 ns/day, 4.557 hours/ns, 12.191 timesteps/s, 399.468 Matom-step/s
99.8% CPU use with 168 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 27.815 | 28.362 | 28.983 | 5.3 | 69.15
Neigh | 3.0815 | 3.1643 | 3.3481 | 2.5 | 7.72
Comm | 4.0307 | 4.6582 | 5.6689 | 18.3 | 11.36
Output | 0.017899 | 0.022508 | 0.029054 | 1.4 | 0.05
Modify | 2.7215 | 3.8571 | 4.3755 | 16.2 | 9.40
Other | | 0.9507 | | | 2.32
Nlocal: 195048 ave 197194 max 192437 min
Histogram: 9 14 4 14 24 39 14 19 10 21
Nghost: 60195.2 ave 62304 max 58584 min
Histogram: 19 24 7 25 19 16 31 22 3 2
Neighs: 7.36248e+06 ave 7.48119e+06 max 7.26242e+06 min
Histogram: 12 13 30 14 29 25 14 15 7 9
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:42
Info: 21/168 lprof instances finished
Info: 23/168 lprof instances finished
Info: 25/168 lprof instances finished
Info: 27/168 lprof instances finished
Info: 28/168 lprof instances finished
Info: 35/168 lprof instances finished
Info: 39/168 lprof instances finished
Info: 46/168 lprof instances finished
Info: 50/168 lprof instances finished
Info: 53/168 lprof instances finished
Info: 54/168 lprof instances finished
Info: 56/168 lprof instances finished
Info: 58/168 lprof instances finished
Info: 60/168 lprof instances finished
Info: 63/168 lprof instances finished
Info: 74/168 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_6 #
#################################################################################################################################################################################################################
* Info: Detected 192 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
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[0] MPI startup(): 80 0 eno1
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[0] MPI startup(): 84 0 eno1
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[0] MPI startup(): 124 0 eno1
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[0] MPI startup(): 126 0 eno1
[0] MPI startup(): 127 0 eno1
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[0] MPI startup(): 136 0 eno1
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[0] MPI startup(): 139 0 eno1
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[0] MPI startup(): 141 0 eno1
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[0] MPI startup(): 143 0 eno1
[0] MPI startup(): 144 0 eno1
[0] MPI startup(): 145 0 eno1
[0] MPI startup(): 146 0 eno1
[0] MPI startup(): 147 0 eno1
[0] MPI startup(): 148 0 eno1
[0] MPI startup(): 149 0 eno1
[0] MPI startup(): 150 0 eno1
[0] MPI startup(): 151 0 eno1
[0] MPI startup(): 152 0 eno1
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[0] MPI startup(): 155 0 eno1
[0] MPI startup(): 156 0 eno1
[0] MPI startup(): 157 0 eno1
[0] MPI startup(): 158 0 eno1
[0] MPI startup(): 159 0 eno1
[0] MPI startup(): 160 0 eno1
[0] MPI startup(): 161 0 eno1
[0] MPI startup(): 162 0 eno1
[0] MPI startup(): 163 0 eno1
[0] MPI startup(): 164 0 eno1
[0] MPI startup(): 165 0 eno1
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[0] MPI startup(): 169 0 eno1
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[0] MPI startup(): 174 0 eno1
[0] MPI startup(): 175 0 eno1
[0] MPI startup(): 176 0 eno1
[0] MPI startup(): 177 0 eno1
[0] MPI startup(): 178 0 eno1
[0] MPI startup(): 179 0 eno1
[0] MPI startup(): 180 0 eno1
[0] MPI startup(): 181 0 eno1
[0] MPI startup(): 182 0 eno1
[0] MPI startup(): 183 0 eno1
[0] MPI startup(): 184 0 eno1
[0] MPI startup(): 185 0 eno1
[0] MPI startup(): 186 0 eno1
[0] MPI startup(): 187 0 eno1
[0] MPI startup(): 188 0 eno1
[0] MPI startup(): 189 0 eno1
[0] MPI startup(): 190 0 eno1
[0] MPI startup(): 191 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1118367 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1118594 ortce-gnrap3 {1,257}
[0] MPI startup(): 2 1118424 ortce-gnrap3 {2,258}
[0] MPI startup(): 3 1118382 ortce-gnrap3 {3-4,259-260}
[0] MPI startup(): 4 1118423 ortce-gnrap3 {5,261}
[0] MPI startup(): 5 1118393 ortce-gnrap3 {6,262}
[0] MPI startup(): 6 1118392 ortce-gnrap3 {7-8,263-264}
[0] MPI startup(): 7 1118210 ortce-gnrap3 {9,265}
[0] MPI startup(): 8 1118391 ortce-gnrap3 {10,266}
[0] MPI startup(): 9 1118390 ortce-gnrap3 {11-12,267-268}
[0] MPI startup(): 10 1118396 ortce-gnrap3 {13,269}
[0] MPI startup(): 11 1118376 ortce-gnrap3 {14,270}
[0] MPI startup(): 12 1118378 ortce-gnrap3 {15,271}
[0] MPI startup(): 13 1118427 ortce-gnrap3 {16-17,272-273}
[0] MPI startup(): 14 1118377 ortce-gnrap3 {18,274}
[0] MPI startup(): 15 1118231 ortce-gnrap3 {19,275}
[0] MPI startup(): 16 1118428 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 17 1118383 ortce-gnrap3 {22,278}
[0] MPI startup(): 18 1118379 ortce-gnrap3 {23,279}
[0] MPI startup(): 19 1118375 ortce-gnrap3 {24-25,280-281}
[0] MPI startup(): 20 1118386 ortce-gnrap3 {26,282}
[0] MPI startup(): 21 1118433 ortce-gnrap3 {27,283}
[0] MPI startup(): 22 1118422 ortce-gnrap3 {28,284}
[0] MPI startup(): 23 1118418 ortce-gnrap3 {29-30,285-286}
[0] MPI startup(): 24 1118385 ortce-gnrap3 {31,287}
[0] MPI startup(): 25 1118432 ortce-gnrap3 {32,288}
[0] MPI startup(): 26 1118421 ortce-gnrap3 {33-34,289-290}
[0] MPI startup(): 27 1118430 ortce-gnrap3 {35,291}
[0] MPI startup(): 28 1118431 ortce-gnrap3 {36,292}
[0] MPI startup(): 29 1118214 ortce-gnrap3 {37-38,293-294}
[0] MPI startup(): 30 1118380 ortce-gnrap3 {39,295}
[0] MPI startup(): 31 1118429 ortce-gnrap3 {40,296}
[0] MPI startup(): 32 1118415 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 33 1118407 ortce-gnrap3 {43,299}
[0] MPI startup(): 34 1118409 ortce-gnrap3 {44,300}
[0] MPI startup(): 35 1118411 ortce-gnrap3 {45-46,301-302}
[0] MPI startup(): 36 1118364 ortce-gnrap3 {47,303}
[0] MPI startup(): 37 1118408 ortce-gnrap3 {48,304}
[0] MPI startup(): 38 1118399 ortce-gnrap3 {49-50,305-306}
[0] MPI startup(): 39 1118400 ortce-gnrap3 {51,307}
[0] MPI startup(): 40 1118413 ortce-gnrap3 {52,308}
[0] MPI startup(): 41 1118402 ortce-gnrap3 {53-54,309-310}
[0] MPI startup(): 42 1118412 ortce-gnrap3 {55,311}
[0] MPI startup(): 43 1118397 ortce-gnrap3 {56,312}
[0] MPI startup(): 44 1118406 ortce-gnrap3 {57-58,313-314}
[0] MPI startup(): 45 1118398 ortce-gnrap3 {59,315}
[0] MPI startup(): 46 1118410 ortce-gnrap3 {60,316}
[0] MPI startup(): 47 1118417 ortce-gnrap3 {61-62,317-318}
[0] MPI startup(): 48 1118405 ortce-gnrap3 {63,319}
[0] MPI startup(): 49 1118389 ortce-gnrap3 {64,320}
[0] MPI startup(): 50 1118387 ortce-gnrap3 {65-66,321-322}
[0] MPI startup(): 51 1118394 ortce-gnrap3 {67,323}
[0] MPI startup(): 52 1118365 ortce-gnrap3 {68,324}
[0] MPI startup(): 53 1118256 ortce-gnrap3 {69-70,325-326}
[0] MPI startup(): 54 1118414 ortce-gnrap3 {71,327}
[0] MPI startup(): 55 1118273 ortce-gnrap3 {72,328}
[0] MPI startup(): 56 1118314 ortce-gnrap3 {73-74,329-330}
[0] MPI startup(): 57 1118388 ortce-gnrap3 {75,331}
[0] MPI startup(): 58 1118360 ortce-gnrap3 {76,332}
[0] MPI startup(): 59 1118369 ortce-gnrap3 {77-78,333-334}
[0] MPI startup(): 60 1118372 ortce-gnrap3 {79,335}
[0] MPI startup(): 61 1118205 ortce-gnrap3 {80,336}
[0] MPI startup(): 62 1118384 ortce-gnrap3 {81-82,337-338}
[0] MPI startup(): 63 1118199 ortce-gnrap3 {83,339}
[0] MPI startup(): 64 1118401 ortce-gnrap3 {84-85,340-341}
[0] MPI startup(): 65 1118284 ortce-gnrap3 {86,342}
[0] MPI startup(): 66 1118276 ortce-gnrap3 {87,343}
[0] MPI startup(): 67 1118298 ortce-gnrap3 {88-89,344-345}
[0] MPI startup(): 68 1118209 ortce-gnrap3 {90,346}
[0] MPI startup(): 69 1118277 ortce-gnrap3 {91,347}
[0] MPI startup(): 70 1118309 ortce-gnrap3 {92-93,348-349}
[0] MPI startup(): 71 1118307 ortce-gnrap3 {94,350}
[0] MPI startup(): 72 1118318 ortce-gnrap3 {95,351}
[0] MPI startup(): 73 1118319 ortce-gnrap3 {96-97,352-353}
[0] MPI startup(): 74 1118332 ortce-gnrap3 {98,354}
[0] MPI startup(): 75 1118224 ortce-gnrap3 {99,355}
[0] MPI startup(): 76 1118343 ortce-gnrap3 {100-101,356-357}
[0] MPI startup(): 77 1118201 ortce-gnrap3 {102,358}
[0] MPI startup(): 78 1118228 ortce-gnrap3 {103,359}
[0] MPI startup(): 79 1118202 ortce-gnrap3 {104-105,360-361}
[0] MPI startup(): 80 1118204 ortce-gnrap3 {106,362}
[0] MPI startup(): 81 1118200 ortce-gnrap3 {107-108,363-364}
[0] MPI startup(): 82 1118203 ortce-gnrap3 {109,365}
[0] MPI startup(): 83 1118270 ortce-gnrap3 {110,366}
[0] MPI startup(): 84 1118206 ortce-gnrap3 {111-112,367-368}
[0] MPI startup(): 85 1118260 ortce-gnrap3 {113,369}
[0] MPI startup(): 86 1118218 ortce-gnrap3 {114,370}
[0] MPI startup(): 87 1118226 ortce-gnrap3 {115-116,371-372}
[0] MPI startup(): 88 1118227 ortce-gnrap3 {117,373}
[0] MPI startup(): 89 1118263 ortce-gnrap3 {118,374}
[0] MPI startup(): 90 1118262 ortce-gnrap3 {119-120,375-376}
[0] MPI startup(): 91 1118230 ortce-gnrap3 {121,377}
[0] MPI startup(): 92 1118235 ortce-gnrap3 {122,378}
[0] MPI startup(): 93 1118238 ortce-gnrap3 {123-124,379-380}
[0] MPI startup(): 94 1118216 ortce-gnrap3 {125,381}
[0] MPI startup(): 95 1118241 ortce-gnrap3 {126-127,382-383}
[0] MPI startup(): 96 1118207 ortce-gnrap3 {128,384}
[0] MPI startup(): 97 1118264 ortce-gnrap3 {129,385}
[0] MPI startup(): 98 1118222 ortce-gnrap3 {130,386}
[0] MPI startup(): 99 1118335 ortce-gnrap3 {131-132,387-388}
[0] MPI startup(): 100 1118246 ortce-gnrap3 {133,389}
[0] MPI startup(): 101 1118251 ortce-gnrap3 {134,390}
[0] MPI startup(): 102 1118240 ortce-gnrap3 {135-136,391-392}
[0] MPI startup(): 103 1118313 ortce-gnrap3 {137,393}
[0] MPI startup(): 104 1118254 ortce-gnrap3 {138,394}
[0] MPI startup(): 105 1118265 ortce-gnrap3 {139-140,395-396}
[0] MPI startup(): 106 1118266 ortce-gnrap3 {141,397}
[0] MPI startup(): 107 1118272 ortce-gnrap3 {142,398}
[0] MPI startup(): 108 1118281 ortce-gnrap3 {143,399}
[0] MPI startup(): 109 1118288 ortce-gnrap3 {144-145,400-401}
[0] MPI startup(): 110 1118297 ortce-gnrap3 {146,402}
[0] MPI startup(): 111 1118267 ortce-gnrap3 {147,403}
[0] MPI startup(): 112 1118308 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 113 1118336 ortce-gnrap3 {150,406}
[0] MPI startup(): 114 1118316 ortce-gnrap3 {151,407}
[0] MPI startup(): 115 1118337 ortce-gnrap3 {152-153,408-409}
[0] MPI startup(): 116 1118278 ortce-gnrap3 {154,410}
[0] MPI startup(): 117 1118311 ortce-gnrap3 {155,411}
[0] MPI startup(): 118 1118317 ortce-gnrap3 {156,412}
[0] MPI startup(): 119 1118340 ortce-gnrap3 {157-158,413-414}
[0] MPI startup(): 120 1118320 ortce-gnrap3 {159,415}
[0] MPI startup(): 121 1118291 ortce-gnrap3 {160,416}
[0] MPI startup(): 122 1118333 ortce-gnrap3 {161-162,417-418}
[0] MPI startup(): 123 1118328 ortce-gnrap3 {163,419}
[0] MPI startup(): 124 1118338 ortce-gnrap3 {164,420}
[0] MPI startup(): 125 1118347 ortce-gnrap3 {165-166,421-422}
[0] MPI startup(): 126 1118348 ortce-gnrap3 {167,423}
[0] MPI startup(): 127 1118350 ortce-gnrap3 {168,424}
[0] MPI startup(): 128 1118212 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 129 1118304 ortce-gnrap3 {171,427}
[0] MPI startup(): 130 1118279 ortce-gnrap3 {172,428}
[0] MPI startup(): 131 1118282 ortce-gnrap3 {173-174,429-430}
[0] MPI startup(): 132 1118274 ortce-gnrap3 {175,431}
[0] MPI startup(): 133 1118312 ortce-gnrap3 {176,432}
[0] MPI startup(): 134 1118283 ortce-gnrap3 {177-178,433-434}
[0] MPI startup(): 135 1118325 ortce-gnrap3 {179,435}
[0] MPI startup(): 136 1118306 ortce-gnrap3 {180,436}
[0] MPI startup(): 137 1118217 ortce-gnrap3 {181-182,437-438}
[0] MPI startup(): 138 1118327 ortce-gnrap3 {183,439}
[0] MPI startup(): 139 1118286 ortce-gnrap3 {184,440}
[0] MPI startup(): 140 1118233 ortce-gnrap3 {185-186,441-442}
[0] MPI startup(): 141 1118213 ortce-gnrap3 {187,443}
[0] MPI startup(): 142 1118219 ortce-gnrap3 {188,444}
[0] MPI startup(): 143 1118239 ortce-gnrap3 {189-190,445-446}
[0] MPI startup(): 144 1118234 ortce-gnrap3 {191,447}
[0] MPI startup(): 145 1118324 ortce-gnrap3 {192,448}
[0] MPI startup(): 146 1118223 ortce-gnrap3 {193-194,449-450}
[0] MPI startup(): 147 1118236 ortce-gnrap3 {195,451}
[0] MPI startup(): 148 1118330 ortce-gnrap3 {196,452}
[0] MPI startup(): 149 1118242 ortce-gnrap3 {197-198,453-454}
[0] MPI startup(): 150 1118243 ortce-gnrap3 {199,455}
[0] MPI startup(): 151 1118208 ortce-gnrap3 {200,456}
[0] MPI startup(): 152 1118247 ortce-gnrap3 {201-202,457-458}
[0] MPI startup(): 153 1118249 ortce-gnrap3 {203,459}
[0] MPI startup(): 154 1118245 ortce-gnrap3 {204,460}
[0] MPI startup(): 155 1118248 ortce-gnrap3 {205-206,461-462}
[0] MPI startup(): 156 1118250 ortce-gnrap3 {207,463}
[0] MPI startup(): 157 1118252 ortce-gnrap3 {208,464}
[0] MPI startup(): 158 1118232 ortce-gnrap3 {209-210,465-466}
[0] MPI startup(): 159 1118211 ortce-gnrap3 {211,467}
[0] MPI startup(): 160 1118221 ortce-gnrap3 {212-213,468-469}
[0] MPI startup(): 161 1118294 ortce-gnrap3 {214,470}
[0] MPI startup(): 162 1118301 ortce-gnrap3 {215,471}
[0] MPI startup(): 163 1118295 ortce-gnrap3 {216-217,472-473}
[0] MPI startup(): 164 1118253 ortce-gnrap3 {218,474}
[0] MPI startup(): 165 1118300 ortce-gnrap3 {219,475}
[0] MPI startup(): 166 1118261 ortce-gnrap3 {220-221,476-477}
[0] MPI startup(): 167 1118287 ortce-gnrap3 {222,478}
[0] MPI startup(): 168 1118293 ortce-gnrap3 {223,479}
[0] MPI startup(): 169 1118258 ortce-gnrap3 {224-225,480-481}
[0] MPI startup(): 170 1118303 ortce-gnrap3 {226,482}
[0] MPI startup(): 171 1118321 ortce-gnrap3 {227,483}
[0] MPI startup(): 172 1118305 ortce-gnrap3 {228-229,484-485}
[0] MPI startup(): 173 1118289 ortce-gnrap3 {230,486}
[0] MPI startup(): 174 1118329 ortce-gnrap3 {231,487}
[0] MPI startup(): 175 1118323 ortce-gnrap3 {232-233,488-489}
[0] MPI startup(): 176 1118342 ortce-gnrap3 {234,490}
[0] MPI startup(): 177 1118331 ortce-gnrap3 {235-236,491-492}
[0] MPI startup(): 178 1118292 ortce-gnrap3 {237,493}
[0] MPI startup(): 179 1118255 ortce-gnrap3 {238,494}
[0] MPI startup(): 180 1118354 ortce-gnrap3 {239-240,495-496}
[0] MPI startup(): 181 1118341 ortce-gnrap3 {241,497}
[0] MPI startup(): 182 1118299 ortce-gnrap3 {242,498}
[0] MPI startup(): 183 1118351 ortce-gnrap3 {243-244,499-500}
[0] MPI startup(): 184 1118346 ortce-gnrap3 {245,501}
[0] MPI startup(): 185 1118353 ortce-gnrap3 {246,502}
[0] MPI startup(): 186 1118359 ortce-gnrap3 {247-248,503-504}
[0] MPI startup(): 187 1118356 ortce-gnrap3 {249,505}
[0] MPI startup(): 188 1118362 ortce-gnrap3 {250,506}
[0] MPI startup(): 189 1118296 ortce-gnrap3 {251-252,507-508}
[0] MPI startup(): 190 1118355 ortce-gnrap3 {253,509}
[0] MPI startup(): 191 1118361 ortce-gnrap3 {254-255,510-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
8 by 4 by 6 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.019 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1118377 tid 1118377 thread 0 bound to OS proc set {18}
OMP: pid 1118209 tid 1118209 thread 0 bound to OS proc set {90}
OMP: pid 1118201 tid 1118201 thread 0 bound to OS proc set {102}
OMP: pid 1118288 tid 1118288 thread 0 bound to OS proc set {144}
OMP: pid 1118337 tid 1118337 thread 0 bound to OS proc set {152}
OMP: pid 1118320 tid 1118320 thread 0 bound to OS proc set {159}
OMP: pid 1118328 tid 1118328 thread 0 bound to OS proc set {163}
OMP: pid 1118247 tid 1118247 thread 0 bound to OS proc set {201}
OMP: pid 1118294 tid 1118294 thread 0 bound to OS proc set {214}
OMP: pid 1118210 tid 1118210 thread 0 bound to OS proc set {9}
OMP: pid 1118379 tid 1118379 thread 0 bound to OS proc set {23}
OMP: pid 1118205 tid 1118205 thread 0 bound to OS proc set {80}
OMP: pid 1118260 tid 1118260 thread 0 bound to OS proc set {113}
OMP: pid 1118433 tid 1118433 thread 0 bound to OS proc set {27}
OMP: pid 1118413 tid 1118413 thread 0 bound to OS proc set {52}
OMP: pid 1118309 tid 1118309 thread 0 bound to OS proc set {92}
OMP: pid 1118272 tid 1118272 thread 0 bound to OS proc set {142}
OMP: pid 1118350 tid 1118350 thread 0 bound to OS proc set {168}
OMP: pid 1118304 tid 1118304 thread 0 bound to OS proc set {171}
OMP: pid 1118312 tid 1118312 thread 0 bound to OS proc set {176}
OMP: pid 1118391 tid 1118391 thread 0 bound to OS proc set {10}
OMP: pid 1118396 tid 1118396 thread 0 bound to OS proc set {13}
OMP: pid 1118432 tid 1118432 thread 0 bound to OS proc set {32}
OMP: pid 1118431 tid 1118431 thread 0 bound to OS proc set {36}
OMP: pid 1118429 tid 1118429 thread 0 bound to OS proc set {40}
OMP: pid 1118387 tid 1118387 thread 0 bound to OS proc set {65}
OMP: pid 1118360 tid 1118360 thread 0 bound to OS proc set {76}
OMP: pid 1118298 tid 1118298 thread 0 bound to OS proc set {88}
OMP: pid 1118307 tid 1118307 thread 0 bound to OS proc set {94}
OMP: pid 1118222 tid 1118222 thread 0 bound to OS proc set {130}
OMP: pid 1118246 tid 1118246 thread 0 bound to OS proc set {133}
OMP: pid 1118251 tid 1118251 thread 0 bound to OS proc set {134}
OMP: pid 1118313 tid 1118313 thread 0 bound to OS proc set {137}
OMP: pid 1118311 tid 1118311 thread 0 bound to OS proc set {155}
OMP: pid 1118317 tid 1118317 thread 0 bound to OS proc set {156}
OMP: pid 1118348 tid 1118348 thread 0 bound to OS proc set {167}
OMP: pid 1118233 tid 1118233 thread 0 bound to OS proc set {185}
OMP: pid 1118245 tid 1118245 thread 0 bound to OS proc set {204}
OMP: pid 1118248 tid 1118248 thread 0 bound to OS proc set {205}
OMP: pid 1118232 tid 1118232 thread 0 bound to OS proc set {209}
OMP: pid 1118301 tid 1118301 thread 0 bound to OS proc set {215}
OMP: pid 1118323 tid 1118323 thread 0 bound to OS proc set {232}
OMP: pid 1118351 tid 1118351 thread 0 bound to OS proc set {243}
OMP: pid 1118346 tid 1118346 thread 0 bound to OS proc set {245}
OMP: pid 1118356 tid 1118356 thread 0 bound to OS proc set {249}
OMP: pid 1118361 tid 1118361 thread 0 bound to OS proc set {254}
OMP: pid 1118423 tid 1118423 thread 0 bound to OS proc set {5}
OMP: pid 1118231 tid 1118231 thread 0 bound to OS proc set {19}
OMP: pid 1118421 tid 1118421 thread 0 bound to OS proc set {33}
OMP: pid 1118415 tid 1118415 thread 0 bound to OS proc set {41}
OMP: pid 1118409 tid 1118409 thread 0 bound to OS proc set {44}
OMP: pid 1118411 tid 1118411 thread 0 bound to OS proc set {45}
OMP: pid 1118364 tid 1118364 thread 0 bound to OS proc set {47}
OMP: pid 1118397 tid 1118397 thread 0 bound to OS proc set {56}
OMP: pid 1118410 tid 1118410 thread 0 bound to OS proc set {60}
OMP: pid 1118389 tid 1118389 thread 0 bound to OS proc set {64}
OMP: pid 1118384 tid 1118384 thread 0 bound to OS proc set {81}
OMP: pid 1118284 tid 1118284 thread 0 bound to OS proc set {86}
OMP: pid 1118343 tid 1118343 thread 0 bound to OS proc set {100}
OMP: pid 1118202 tid 1118202 thread 0 bound to OS proc set {104}
OMP: pid 1118200 tid 1118200 thread 0 bound to OS proc set {107}
OMP: pid 1118226 tid 1118226 thread 0 bound to OS proc set {115}
OMP: pid 1118238 tid 1118238 thread 0 bound to OS proc set {123}
OMP: pid 1118216 tid 1118216 thread 0 bound to OS proc set {125}
OMP: pid 1118241 tid 1118241 thread 0 bound to OS proc set {126}
OMP: pid 1118265 tid 1118265 thread 0 bound to OS proc set {139}
OMP: pid 1118281 tid 1118281 thread 0 bound to OS proc set {143}
OMP: pid 1118308 tid 1118308 thread 0 bound to OS proc set {148}
OMP: pid 1118336 tid 1118336 thread 0 bound to OS proc set {150}
OMP: pid 1118274 tid 1118274 thread 0 bound to OS proc set {175}
OMP: pid 1118286 tid 1118286 thread 0 bound to OS proc set {184}
OMP: pid 1118213 tid 1118213 thread 0 bound to OS proc set {187}
OMP: pid 1118239 tid 1118239 thread 0 bound to OS proc set {189}
OMP: pid 1118234 tid 1118234 thread 0 bound to OS proc set {191}
OMP: pid 1118221 tid 1118221 thread 0 bound to OS proc set {212}
OMP: pid 1118295 tid 1118295 thread 0 bound to OS proc set {216}
OMP: pid 1118261 tid 1118261 thread 0 bound to OS proc set {220}
OMP: pid 1118293 tid 1118293 thread 0 bound to OS proc set {223}
OMP: pid 1118367 tid 1118367 thread 0 bound to OS proc set {0}
OMP: pid 1118594 tid 1118594 thread 0 bound to OS proc set {1}
OMP: pid 1118393 tid 1118393 thread 0 bound to OS proc set {6}
OMP: pid 1118386 tid 1118386 thread 0 bound to OS proc set {26}
OMP: pid 1118422 tid 1118422 thread 0 bound to OS proc set {28}
OMP: pid 1118385 tid 1118385 thread 0 bound to OS proc set {31}
OMP: pid 1118408 tid 1118408 thread 0 bound to OS proc set {48}
OMP: pid 1118399 tid 1118399 thread 0 bound to OS proc set {49}
OMP: pid 1118402 tid 1118402 thread 0 bound to OS proc set {53}
OMP: pid 1118417 tid 1118417 thread 0 bound to OS proc set {61}
OMP: pid 1118405 tid 1118405 thread 0 bound to OS proc set {63}
OMP: pid 1118365 tid 1118365 thread 0 bound to OS proc set {68}
OMP: pid 1118273 tid 1118273 thread 0 bound to OS proc set {72}
OMP: pid 1118199 tid 1118199 thread 0 bound to OS proc set {83}
OMP: pid 1118401 tid 1118401 thread 0 bound to OS proc set {84}
OMP: pid 1118276 tid 1118276 thread 0 bound to OS proc set {87}
OMP: pid 1118277 tid 1118277 thread 0 bound to OS proc set {91}
OMP: pid 1118235 tid 1118235 thread 0 bound to OS proc set {122}
OMP: pid 1118254 tid 1118254 thread 0 bound to OS proc set {138}
OMP: pid 1118267 tid 1118267 thread 0 bound to OS proc set {147}
OMP: pid 1118340 tid 1118340 thread 0 bound to OS proc set {157}
OMP: pid 1118291 tid 1118291 thread 0 bound to OS proc set {160}
OMP: pid 1118333 tid 1118333 thread 0 bound to OS proc set {161}
OMP: pid 1118212 tid 1118212 thread 0 bound to OS proc set {169}
OMP: pid 1118283 tid 1118283 thread 0 bound to OS proc set {177}
OMP: pid 1118325 tid 1118325 thread 0 bound to OS proc set {179}
OMP: pid 1118306 tid 1118306 thread 0 bound to OS proc set {180}
OMP: pid 1118327 tid 1118327 thread 0 bound to OS proc set {183}
OMP: pid 1118236 tid 1118236 thread 0 bound to OS proc set {195}
OMP: pid 1118242 tid 1118242 thread 0 bound to OS proc set {197}
OMP: pid 1118208 tid 1118208 thread 0 bound to OS proc set {200}
OMP: pid 1118249 tid 1118249 thread 0 bound to OS proc set {203}
OMP: pid 1118252 tid 1118252 thread 0 bound to OS proc set {208}
OMP: pid 1118211 tid 1118211 thread 0 bound to OS proc set {211}
OMP: pid 1118300 tid 1118300 thread 0 bound to OS proc set {219}
OMP: pid 1118329 tid 1118329 thread 0 bound to OS proc set {231}
OMP: pid 1118342 tid 1118342 thread 0 bound to OS proc set {234}
OMP: pid 1118255 tid 1118255 thread 0 bound to OS proc set {238}
OMP: pid 1118354 tid 1118354 thread 0 bound to OS proc set {239}
OMP: pid 1118341 tid 1118341 thread 0 bound to OS proc set {241}
OMP: pid 1118353 tid 1118353 thread 0 bound to OS proc set {246}
OMP: pid 1118359 tid 1118359 thread 0 bound to OS proc set {247}
OMP: pid 1118362 tid 1118362 thread 0 bound to OS proc set {250}
OMP: pid 1118424 tid 1118424 thread 0 bound to OS proc set {2}
OMP: pid 1118382 tid 1118382 thread 0 bound to OS proc set {3}
OMP: pid 1118392 tid 1118392 thread 0 bound to OS proc set {7}
OMP: pid 1118390 tid 1118390 thread 0 bound to OS proc set {11}
OMP: pid 1118376 tid 1118376 thread 0 bound to OS proc set {14}
OMP: pid 1118378 tid 1118378 thread 0 bound to OS proc set {15}
OMP: pid 1118427 tid 1118427 thread 0 bound to OS proc set {16}
OMP: pid 1118428 tid 1118428 thread 0 bound to OS proc set {20}
OMP: pid 1118383 tid 1118383 thread 0 bound to OS proc set {22}
OMP: pid 1118375 tid 1118375 thread 0 bound to OS proc set {24}
OMP: pid 1118418 tid 1118418 thread 0 bound to OS proc set {29}
OMP: pid 1118430 tid 1118430 thread 0 bound to OS proc set {35}
OMP: pid 1118214 tid 1118214 thread 0 bound to OS proc set {37}
OMP: pid 1118380 tid 1118380 thread 0 bound to OS proc set {39}
OMP: pid 1118407 tid 1118407 thread 0 bound to OS proc set {43}
OMP: pid 1118400 tid 1118400 thread 0 bound to OS proc set {51}
OMP: pid 1118412 tid 1118412 thread 0 bound to OS proc set {55}
OMP: pid 1118406 tid 1118406 thread 0 bound to OS proc set {57}
OMP: pid 1118398 tid 1118398 thread 0 bound to OS proc set {59}
OMP: pid 1118394 tid 1118394 thread 0 bound to OS proc set {67}
OMP: pid 1118256 tid 1118256 thread 0 bound to OS proc set {69}
OMP: pid 1118414 tid 1118414 thread 0 bound to OS proc set {71}
OMP: pid 1118314 tid 1118314 thread 0 bound to OS proc set {73}
OMP: pid 1118388 tid 1118388 thread 0 bound to OS proc set {75}
OMP: pid 1118369 tid 1118369 thread 0 bound to OS proc set {77}
OMP: pid 1118372 tid 1118372 thread 0 bound to OS proc set {79}
OMP: pid 1118318 tid 1118318 thread 0 bound to OS proc set {95}
OMP: pid 1118319 tid 1118319 thread 0 bound to OS proc set {96}
OMP: pid 1118332 tid 1118332 thread 0 bound to OS proc set {98}
OMP: pid 1118224 tid 1118224 thread 0 bound to OS proc set {99}
OMP: pid 1118228 tid 1118228 thread 0 bound to OS proc set {103}
OMP: pid 1118204 tid 1118204 thread 0 bound to OS proc set {106}
OMP: pid 1118203 tid 1118203 thread 0 bound to OS proc set {109}
OMP: pid 1118270 tid 1118270 thread 0 bound to OS proc set {110}
OMP: pid 1118206 tid 1118206 thread 0 bound to OS proc set {111}
OMP: pid 1118218 tid 1118218 thread 0 bound to OS proc set {114}
OMP: pid 1118227 tid 1118227 thread 0 bound to OS proc set {117}
OMP: pid 1118263 tid 1118263 thread 0 bound to OS proc set {118}
OMP: pid 1118262 tid 1118262 thread 0 bound to OS proc set {119}
OMP: pid 1118230 tid 1118230 thread 0 bound to OS proc set {121}
OMP: pid 1118207 tid 1118207 thread 0 bound to OS proc set {128}
OMP: pid 1118264 tid 1118264 thread 0 bound to OS proc set {129}
OMP: pid 1118335 tid 1118335 thread 0 bound to OS proc set {131}
OMP: pid 1118240 tid 1118240 thread 0 bound to OS proc set {135}
OMP: pid 1118266 tid 1118266 thread 0 bound to OS proc set {141}
OMP: pid 1118297 tid 1118297 thread 0 bound to OS proc set {146}
OMP: pid 1118316 tid 1118316 thread 0 bound to OS proc set {151}
OMP: pid 1118278 tid 1118278 thread 0 bound to OS proc set {154}
OMP: pid 1118338 tid 1118338 thread 0 bound to OS proc set {164}
OMP: pid 1118347 tid 1118347 thread 0 bound to OS proc set {165}
OMP: pid 1118279 tid 1118279 thread 0 bound to OS proc set {172}
OMP: pid 1118282 tid 1118282 thread 0 bound to OS proc set {173}
OMP: pid 1118217 tid 1118217 thread 0 bound to OS proc set {181}
OMP: pid 1118219 tid 1118219 thread 0 bound to OS proc set {188}
OMP: pid 1118324 tid 1118324 thread 0 bound to OS proc set {192}
OMP: pid 1118223 tid 1118223 thread 0 bound to OS proc set {193}
OMP: pid 1118330 tid 1118330 thread 0 bound to OS proc set {196}
OMP: pid 1118243 tid 1118243 thread 0 bound to OS proc set {199}
OMP: pid 1118250 tid 1118250 thread 0 bound to OS proc set {207}
OMP: pid 1118253 tid 1118253 thread 0 bound to OS proc set {218}
OMP: pid 1118287 tid 1118287 thread 0 bound to OS proc set {222}
OMP: pid 1118258 tid 1118258 thread 0 bound to OS proc set {224}
OMP: pid 1118303 tid 1118303 thread 0 bound to OS proc set {226}
OMP: pid 1118321 tid 1118321 thread 0 bound to OS proc set {227}
OMP: pid 1118305 tid 1118305 thread 0 bound to OS proc set {228}
OMP: pid 1118289 tid 1118289 thread 0 bound to OS proc set {230}
OMP: pid 1118331 tid 1118331 thread 0 bound to OS proc set {235}
OMP: pid 1118292 tid 1118292 thread 0 bound to OS proc set {237}
OMP: pid 1118299 tid 1118299 thread 0 bound to OS proc set {242}
OMP: pid 1118296 tid 1118296 thread 0 bound to OS proc set {251}
OMP: pid 1118355 tid 1118355 thread 0 bound to OS proc set {253}
Per MPI rank memory allocation (min/avg/max) = 1445 | 1490 | 1544 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.755736 on 192 procs for 10 steps with 32768000 atoms
Performance: 5.716 ns/day, 4.199 hours/ns, 13.232 timesteps/s, 433.591 Matom-step/s
99.4% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.51084 | 0.5295 | 0.57019 | 1.6 | 70.06
Neigh | 0.032878 | 0.03485 | 0.038705 | 0.8 | 4.61
Comm | 0.06318 | 0.092812 | 0.12539 | 5.2 | 12.28
Output | 0.0013403 | 0.0031872 | 0.0071298 | 1.6 | 0.42
Modify | 0.03792 | 0.071077 | 0.084595 | 3.1 | 9.41
Other | | 0.02431 | | | 3.22
Nlocal: 170667 ave 171308 max 169512 min
Histogram: 64 0 0 0 0 0 0 0 13 115
Nghost: 55997.1 ave 56418 max 55762 min
Histogram: 27 61 32 8 0 4 15 27 13 5
Neighs: 6.4242e+06 ave 6.47799e+06 max 6.37962e+06 min
Histogram: 64 0 1 56 7 0 0 0 2 62
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1445 | 1490 | 1544 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74786 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 39.8772 on 192 procs for 500 steps with 32768000 atoms
Performance: 5.417 ns/day, 4.431 hours/ns, 12.538 timesteps/s, 410.862 Matom-step/s
99.8% CPU use with 192 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.221 | 26.852 | 27.585 | 8.4 | 67.34
Neigh | 2.8294 | 2.9621 | 3.2669 | 7.2 | 7.43
Comm | 3.8639 | 5.1074 | 6.4171 | 34.6 | 12.81
Output | 0.01761 | 0.030212 | 0.066709 | 4.9 | 0.08
Modify | 1.8085 | 3.9269 | 4.4134 | 21.0 | 9.85
Other | | 0.9988 | | | 2.50
Nlocal: 170667 ave 171684 max 169135 min
Histogram: 5 32 24 3 0 0 10 44 58 16
Nghost: 55896.6 ave 56661 max 55274 min
Histogram: 5 9 23 43 38 38 24 6 4 2
Neighs: 6.44217e+06 ave 6.5059e+06 max 6.38057e+06 min
Histogram: 8 35 22 20 34 9 0 10 26 28
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:40
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_7 #
#################################################################################################################################################################################################################
* Info: Detected 216 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
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[0] MPI startup(): 184 0 eno1
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[0] MPI startup(): 186 0 eno1
[0] MPI startup(): 187 0 eno1
[0] MPI startup(): 188 0 eno1
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[0] MPI startup(): 190 0 eno1
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[0] MPI startup(): 193 0 eno1
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[0] MPI startup(): 195 0 eno1
[0] MPI startup(): 196 0 eno1
[0] MPI startup(): 197 0 eno1
[0] MPI startup(): 198 0 eno1
[0] MPI startup(): 199 0 eno1
[0] MPI startup(): 200 0 eno1
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[0] MPI startup(): 202 0 eno1
[0] MPI startup(): 203 0 eno1
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[0] MPI startup(): 205 0 eno1
[0] MPI startup(): 206 0 eno1
[0] MPI startup(): 207 0 eno1
[0] MPI startup(): 208 0 eno1
[0] MPI startup(): 209 0 eno1
[0] MPI startup(): 210 0 eno1
[0] MPI startup(): 211 0 eno1
[0] MPI startup(): 212 0 eno1
[0] MPI startup(): 213 0 eno1
[0] MPI startup(): 214 0 eno1
[0] MPI startup(): 215 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1124505 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1124515 ortce-gnrap3 {1,257}
[0] MPI startup(): 2 1124523 ortce-gnrap3 {2,258}
[0] MPI startup(): 3 1124299 ortce-gnrap3 {3,259}
[0] MPI startup(): 4 1124525 ortce-gnrap3 {4,260}
[0] MPI startup(): 5 1124304 ortce-gnrap3 {5,261}
[0] MPI startup(): 6 1124528 ortce-gnrap3 {6-7,262-263}
[0] MPI startup(): 7 1124527 ortce-gnrap3 {8,264}
[0] MPI startup(): 8 1124500 ortce-gnrap3 {9,265}
[0] MPI startup(): 9 1124521 ortce-gnrap3 {10,266}
[0] MPI startup(): 10 1124519 ortce-gnrap3 {11,267}
[0] MPI startup(): 11 1124713 ortce-gnrap3 {12,268}
[0] MPI startup(): 12 1124296 ortce-gnrap3 {13-14,269-270}
[0] MPI startup(): 13 1124522 ortce-gnrap3 {15,271}
[0] MPI startup(): 14 1124526 ortce-gnrap3 {16,272}
[0] MPI startup(): 15 1124531 ortce-gnrap3 {17,273}
[0] MPI startup(): 16 1124539 ortce-gnrap3 {18,274}
[0] MPI startup(): 17 1124320 ortce-gnrap3 {19,275}
[0] MPI startup(): 18 1124538 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 19 1124535 ortce-gnrap3 {22,278}
[0] MPI startup(): 20 1124518 ortce-gnrap3 {23,279}
[0] MPI startup(): 21 1124511 ortce-gnrap3 {24,280}
[0] MPI startup(): 22 1124514 ortce-gnrap3 {25,281}
[0] MPI startup(): 23 1124329 ortce-gnrap3 {26,282}
[0] MPI startup(): 24 1124338 ortce-gnrap3 {27-28,283-284}
[0] MPI startup(): 25 1124353 ortce-gnrap3 {29,285}
[0] MPI startup(): 26 1124364 ortce-gnrap3 {30,286}
[0] MPI startup(): 27 1124344 ortce-gnrap3 {31,287}
[0] MPI startup(): 28 1124532 ortce-gnrap3 {32,288}
[0] MPI startup(): 29 1124409 ortce-gnrap3 {33,289}
[0] MPI startup(): 30 1124536 ortce-gnrap3 {34-35,290-291}
[0] MPI startup(): 31 1124537 ortce-gnrap3 {36,292}
[0] MPI startup(): 32 1124524 ortce-gnrap3 {37,293}
[0] MPI startup(): 33 1124534 ortce-gnrap3 {38,294}
[0] MPI startup(): 34 1124533 ortce-gnrap3 {39,295}
[0] MPI startup(): 35 1124301 ortce-gnrap3 {40,296}
[0] MPI startup(): 36 1124294 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 37 1124402 ortce-gnrap3 {43,299}
[0] MPI startup(): 38 1124412 ortce-gnrap3 {44,300}
[0] MPI startup(): 39 1124432 ortce-gnrap3 {45,301}
[0] MPI startup(): 40 1124420 ortce-gnrap3 {46,302}
[0] MPI startup(): 41 1124428 ortce-gnrap3 {47,303}
[0] MPI startup(): 42 1124312 ortce-gnrap3 {48-49,304-305}
[0] MPI startup(): 43 1124310 ortce-gnrap3 {50,306}
[0] MPI startup(): 44 1124341 ortce-gnrap3 {51,307}
[0] MPI startup(): 45 1124445 ortce-gnrap3 {52,308}
[0] MPI startup(): 46 1124348 ortce-gnrap3 {53,309}
[0] MPI startup(): 47 1124324 ortce-gnrap3 {54-55,310-311}
[0] MPI startup(): 48 1124322 ortce-gnrap3 {56,312}
[0] MPI startup(): 49 1124332 ortce-gnrap3 {57,313}
[0] MPI startup(): 50 1124321 ortce-gnrap3 {58,314}
[0] MPI startup(): 51 1124343 ortce-gnrap3 {59,315}
[0] MPI startup(): 52 1124362 ortce-gnrap3 {60-61,316-317}
[0] MPI startup(): 53 1124340 ortce-gnrap3 {62,318}
[0] MPI startup(): 54 1124349 ortce-gnrap3 {63,319}
[0] MPI startup(): 55 1124352 ortce-gnrap3 {64,320}
[0] MPI startup(): 56 1124449 ortce-gnrap3 {65,321}
[0] MPI startup(): 57 1124334 ortce-gnrap3 {66-67,322-323}
[0] MPI startup(): 58 1124446 ortce-gnrap3 {68,324}
[0] MPI startup(): 59 1124339 ortce-gnrap3 {69,325}
[0] MPI startup(): 60 1124328 ortce-gnrap3 {70,326}
[0] MPI startup(): 61 1124439 ortce-gnrap3 {71,327}
[0] MPI startup(): 62 1124346 ortce-gnrap3 {72-73,328-329}
[0] MPI startup(): 63 1124444 ortce-gnrap3 {74,330}
[0] MPI startup(): 64 1124390 ortce-gnrap3 {75,331}
[0] MPI startup(): 65 1124371 ortce-gnrap3 {76,332}
[0] MPI startup(): 66 1124378 ortce-gnrap3 {77,333}
[0] MPI startup(): 67 1124401 ortce-gnrap3 {78-79,334-335}
[0] MPI startup(): 68 1124447 ortce-gnrap3 {80,336}
[0] MPI startup(): 69 1124442 ortce-gnrap3 {81,337}
[0] MPI startup(): 70 1124422 ortce-gnrap3 {82,338}
[0] MPI startup(): 71 1124425 ortce-gnrap3 {83,339}
[0] MPI startup(): 72 1124270 ortce-gnrap3 {84-85,340-341}
[0] MPI startup(): 73 1124516 ortce-gnrap3 {86,342}
[0] MPI startup(): 74 1124509 ortce-gnrap3 {87,343}
[0] MPI startup(): 75 1124529 ortce-gnrap3 {88,344}
[0] MPI startup(): 76 1124337 ortce-gnrap3 {89,345}
[0] MPI startup(): 77 1124517 ortce-gnrap3 {90-91,346-347}
[0] MPI startup(): 78 1124479 ortce-gnrap3 {92,348}
[0] MPI startup(): 79 1124377 ortce-gnrap3 {93,349}
[0] MPI startup(): 80 1124347 ortce-gnrap3 {94,350}
[0] MPI startup(): 81 1124381 ortce-gnrap3 {95,351}
[0] MPI startup(): 82 1124406 ortce-gnrap3 {96-97,352-353}
[0] MPI startup(): 83 1124398 ortce-gnrap3 {98,354}
[0] MPI startup(): 84 1124466 ortce-gnrap3 {99,355}
[0] MPI startup(): 85 1124512 ortce-gnrap3 {100,356}
[0] MPI startup(): 86 1124467 ortce-gnrap3 {101,357}
[0] MPI startup(): 87 1124463 ortce-gnrap3 {102-103,358-359}
[0] MPI startup(): 88 1124491 ortce-gnrap3 {104,360}
[0] MPI startup(): 89 1124501 ortce-gnrap3 {105,361}
[0] MPI startup(): 90 1124502 ortce-gnrap3 {106,362}
[0] MPI startup(): 91 1124488 ortce-gnrap3 {107,363}
[0] MPI startup(): 92 1124503 ortce-gnrap3 {108-109,364-365}
[0] MPI startup(): 93 1124331 ortce-gnrap3 {110,366}
[0] MPI startup(): 94 1124484 ortce-gnrap3 {111,367}
[0] MPI startup(): 95 1124366 ortce-gnrap3 {112,368}
[0] MPI startup(): 96 1124465 ortce-gnrap3 {113,369}
[0] MPI startup(): 97 1124458 ortce-gnrap3 {114-115,370-371}
[0] MPI startup(): 98 1124474 ortce-gnrap3 {116,372}
[0] MPI startup(): 99 1124485 ortce-gnrap3 {117,373}
[0] MPI startup(): 100 1124486 ortce-gnrap3 {118,374}
[0] MPI startup(): 101 1124489 ortce-gnrap3 {119,375}
[0] MPI startup(): 102 1124506 ortce-gnrap3 {120-121,376-377}
[0] MPI startup(): 103 1124468 ortce-gnrap3 {122,378}
[0] MPI startup(): 104 1124472 ortce-gnrap3 {123,379}
[0] MPI startup(): 105 1124508 ortce-gnrap3 {124,380}
[0] MPI startup(): 106 1124507 ortce-gnrap3 {125,381}
[0] MPI startup(): 107 1124510 ortce-gnrap3 {126-127,382-383}
[0] MPI startup(): 108 1124360 ortce-gnrap3 {128,384}
[0] MPI startup(): 109 1124369 ortce-gnrap3 {129,385}
[0] MPI startup(): 110 1124375 ortce-gnrap3 {130,386}
[0] MPI startup(): 111 1124327 ortce-gnrap3 {131,387}
[0] MPI startup(): 112 1124313 ortce-gnrap3 {132,388}
[0] MPI startup(): 113 1124391 ortce-gnrap3 {133,389}
[0] MPI startup(): 114 1124309 ortce-gnrap3 {134-135,390-391}
[0] MPI startup(): 115 1124298 ortce-gnrap3 {136,392}
[0] MPI startup(): 116 1124387 ortce-gnrap3 {137,393}
[0] MPI startup(): 117 1124397 ortce-gnrap3 {138,394}
[0] MPI startup(): 118 1124400 ortce-gnrap3 {139,395}
[0] MPI startup(): 119 1124358 ortce-gnrap3 {140,396}
[0] MPI startup(): 120 1124405 ortce-gnrap3 {141-142,397-398}
[0] MPI startup(): 121 1124408 ortce-gnrap3 {143,399}
[0] MPI startup(): 122 1124368 ortce-gnrap3 {144,400}
[0] MPI startup(): 123 1124415 ortce-gnrap3 {145,401}
[0] MPI startup(): 124 1124424 ortce-gnrap3 {146,402}
[0] MPI startup(): 125 1124430 ortce-gnrap3 {147,403}
[0] MPI startup(): 126 1124452 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 127 1124441 ortce-gnrap3 {150,406}
[0] MPI startup(): 128 1124455 ortce-gnrap3 {151,407}
[0] MPI startup(): 129 1124450 ortce-gnrap3 {152,408}
[0] MPI startup(): 130 1124453 ortce-gnrap3 {153,409}
[0] MPI startup(): 131 1124315 ortce-gnrap3 {154,410}
[0] MPI startup(): 132 1124302 ortce-gnrap3 {155-156,411-412}
[0] MPI startup(): 133 1124386 ortce-gnrap3 {157,413}
[0] MPI startup(): 134 1124460 ortce-gnrap3 {158,414}
[0] MPI startup(): 135 1124277 ortce-gnrap3 {159,415}
[0] MPI startup(): 136 1124326 ortce-gnrap3 {160,416}
[0] MPI startup(): 137 1124275 ortce-gnrap3 {161,417}
[0] MPI startup(): 138 1124307 ortce-gnrap3 {162-163,418-419}
[0] MPI startup(): 139 1124274 ortce-gnrap3 {164,420}
[0] MPI startup(): 140 1124279 ortce-gnrap3 {165,421}
[0] MPI startup(): 141 1124292 ortce-gnrap3 {166,422}
[0] MPI startup(): 142 1124440 ortce-gnrap3 {167,423}
[0] MPI startup(): 143 1124285 ortce-gnrap3 {168,424}
[0] MPI startup(): 144 1124317 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 145 1124496 ortce-gnrap3 {171,427}
[0] MPI startup(): 146 1124308 ortce-gnrap3 {172,428}
[0] MPI startup(): 147 1124361 ortce-gnrap3 {173,429}
[0] MPI startup(): 148 1124493 ortce-gnrap3 {174,430}
[0] MPI startup(): 149 1124410 ortce-gnrap3 {175,431}
[0] MPI startup(): 150 1124436 ortce-gnrap3 {176-177,432-433}
[0] MPI startup(): 151 1124392 ortce-gnrap3 {178,434}
[0] MPI startup(): 152 1124426 ortce-gnrap3 {179,435}
[0] MPI startup(): 153 1124483 ortce-gnrap3 {180,436}
[0] MPI startup(): 154 1124476 ortce-gnrap3 {181,437}
[0] MPI startup(): 155 1124297 ortce-gnrap3 {182-183,438-439}
[0] MPI startup(): 156 1124319 ortce-gnrap3 {184,440}
[0] MPI startup(): 157 1124477 ortce-gnrap3 {185,441}
[0] MPI startup(): 158 1124417 ortce-gnrap3 {186,442}
[0] MPI startup(): 159 1124435 ortce-gnrap3 {187,443}
[0] MPI startup(): 160 1124498 ortce-gnrap3 {188-189,444-445}
[0] MPI startup(): 161 1124457 ortce-gnrap3 {190,446}
[0] MPI startup(): 162 1124395 ortce-gnrap3 {191,447}
[0] MPI startup(): 163 1124454 ortce-gnrap3 {192,448}
[0] MPI startup(): 164 1124354 ortce-gnrap3 {193,449}
[0] MPI startup(): 165 1124461 ortce-gnrap3 {194-195,450-451}
[0] MPI startup(): 166 1124462 ortce-gnrap3 {196,452}
[0] MPI startup(): 167 1124367 ortce-gnrap3 {197,453}
[0] MPI startup(): 168 1124413 ortce-gnrap3 {198,454}
[0] MPI startup(): 169 1124418 ortce-gnrap3 {199,455}
[0] MPI startup(): 170 1124482 ortce-gnrap3 {200-201,456-457}
[0] MPI startup(): 171 1124470 ortce-gnrap3 {202,458}
[0] MPI startup(): 172 1124499 ortce-gnrap3 {203,459}
[0] MPI startup(): 173 1124473 ortce-gnrap3 {204,460}
[0] MPI startup(): 174 1124475 ortce-gnrap3 {205,461}
[0] MPI startup(): 175 1124480 ortce-gnrap3 {206-207,462-463}
[0] MPI startup(): 176 1124481 ortce-gnrap3 {208,464}
[0] MPI startup(): 177 1124494 ortce-gnrap3 {209,465}
[0] MPI startup(): 178 1124492 ortce-gnrap3 {210,466}
[0] MPI startup(): 179 1124495 ortce-gnrap3 {211,467}
[0] MPI startup(): 180 1124469 ortce-gnrap3 {212-213,468-469}
[0] MPI startup(): 181 1124303 ortce-gnrap3 {214,470}
[0] MPI startup(): 182 1124356 ortce-gnrap3 {215,471}
[0] MPI startup(): 183 1124351 ortce-gnrap3 {216,472}
[0] MPI startup(): 184 1124376 ortce-gnrap3 {217,473}
[0] MPI startup(): 185 1124438 ortce-gnrap3 {218-219,474-475}
[0] MPI startup(): 186 1124287 ortce-gnrap3 {220,476}
[0] MPI startup(): 187 1124373 ortce-gnrap3 {221,477}
[0] MPI startup(): 188 1124271 ortce-gnrap3 {222,478}
[0] MPI startup(): 189 1124383 ortce-gnrap3 {223,479}
[0] MPI startup(): 190 1124385 ortce-gnrap3 {224-225,480-481}
[0] MPI startup(): 191 1124394 ortce-gnrap3 {226,482}
[0] MPI startup(): 192 1124404 ortce-gnrap3 {227,483}
[0] MPI startup(): 193 1124393 ortce-gnrap3 {228,484}
[0] MPI startup(): 194 1124399 ortce-gnrap3 {229,485}
[0] MPI startup(): 195 1124431 ortce-gnrap3 {230-231,486-487}
[0] MPI startup(): 196 1124414 ortce-gnrap3 {232,488}
[0] MPI startup(): 197 1124427 ortce-gnrap3 {233,489}
[0] MPI startup(): 198 1124451 ortce-gnrap3 {234,490}
[0] MPI startup(): 199 1124272 ortce-gnrap3 {235,491}
[0] MPI startup(): 200 1124443 ortce-gnrap3 {236-237,492-493}
[0] MPI startup(): 201 1124314 ortce-gnrap3 {238,494}
[0] MPI startup(): 202 1124335 ortce-gnrap3 {239,495}
[0] MPI startup(): 203 1124434 ortce-gnrap3 {240,496}
[0] MPI startup(): 204 1124278 ortce-gnrap3 {241,497}
[0] MPI startup(): 205 1124325 ortce-gnrap3 {242-243,498-499}
[0] MPI startup(): 206 1124280 ortce-gnrap3 {244,500}
[0] MPI startup(): 207 1124273 ortce-gnrap3 {245,501}
[0] MPI startup(): 208 1124281 ortce-gnrap3 {246,502}
[0] MPI startup(): 209 1124363 ortce-gnrap3 {247,503}
[0] MPI startup(): 210 1124276 ortce-gnrap3 {248-249,504-505}
[0] MPI startup(): 211 1124291 ortce-gnrap3 {250,506}
[0] MPI startup(): 212 1124357 ortce-gnrap3 {251,507}
[0] MPI startup(): 213 1124289 ortce-gnrap3 {252,508}
[0] MPI startup(): 214 1124286 ortce-gnrap3 {253,509}
[0] MPI startup(): 215 1124288 ortce-gnrap3 {254-255,510-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
9 by 4 by 6 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.020 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1124375 tid 1124375 thread 0 bound to OS proc set {130}
OMP: pid 1124358 tid 1124358 thread 0 bound to OS proc set {140}
OMP: pid 1124415 tid 1124415 thread 0 bound to OS proc set {145}
OMP: pid 1124430 tid 1124430 thread 0 bound to OS proc set {147}
OMP: pid 1124315 tid 1124315 thread 0 bound to OS proc set {154}
OMP: pid 1124279 tid 1124279 thread 0 bound to OS proc set {165}
OMP: pid 1124297 tid 1124297 thread 0 bound to OS proc set {182}
OMP: pid 1124499 tid 1124499 thread 0 bound to OS proc set {203}
OMP: pid 1124443 tid 1124443 thread 0 bound to OS proc set {236}
OMP: pid 1124339 tid 1124339 thread 0 bound to OS proc set {69}
OMP: pid 1124425 tid 1124425 thread 0 bound to OS proc set {83}
OMP: pid 1124509 tid 1124509 thread 0 bound to OS proc set {87}
OMP: pid 1124386 tid 1124386 thread 0 bound to OS proc set {157}
OMP: pid 1124289 tid 1124289 thread 0 bound to OS proc set {252}
OMP: pid 1124450 tid 1124450 thread 0 bound to OS proc set {152}
OMP: pid 1124308 tid 1124308 thread 0 bound to OS proc set {172}
OMP: pid 1124493 tid 1124493 thread 0 bound to OS proc set {174}
OMP: pid 1124436 tid 1124436 thread 0 bound to OS proc set {176}
OMP: pid 1124286 tid 1124286 thread 0 bound to OS proc set {253}
OMP: pid 1124713 tid 1124713 thread 0 bound to OS proc set {12}
OMP: pid 1124535 tid 1124535 thread 0 bound to OS proc set {22}
OMP: pid 1124364 tid 1124364 thread 0 bound to OS proc set {30}
OMP: pid 1124412 tid 1124412 thread 0 bound to OS proc set {44}
OMP: pid 1124324 tid 1124324 thread 0 bound to OS proc set {54}
OMP: pid 1124322 tid 1124322 thread 0 bound to OS proc set {56}
OMP: pid 1124321 tid 1124321 thread 0 bound to OS proc set {58}
OMP: pid 1124349 tid 1124349 thread 0 bound to OS proc set {63}
OMP: pid 1124334 tid 1124334 thread 0 bound to OS proc set {66}
OMP: pid 1124442 tid 1124442 thread 0 bound to OS proc set {81}
OMP: pid 1124422 tid 1124422 thread 0 bound to OS proc set {82}
OMP: pid 1124517 tid 1124517 thread 0 bound to OS proc set {90}
OMP: pid 1124479 tid 1124479 thread 0 bound to OS proc set {92}
OMP: pid 1124398 tid 1124398 thread 0 bound to OS proc set {98}
OMP: pid 1124465 tid 1124465 thread 0 bound to OS proc set {113}
OMP: pid 1124485 tid 1124485 thread 0 bound to OS proc set {117}
OMP: pid 1124408 tid 1124408 thread 0 bound to OS proc set {143}
OMP: pid 1124368 tid 1124368 thread 0 bound to OS proc set {144}
OMP: pid 1124326 tid 1124326 thread 0 bound to OS proc set {160}
OMP: pid 1124274 tid 1124274 thread 0 bound to OS proc set {164}
OMP: pid 1124292 tid 1124292 thread 0 bound to OS proc set {166}
OMP: pid 1124361 tid 1124361 thread 0 bound to OS proc set {173}
OMP: pid 1124426 tid 1124426 thread 0 bound to OS proc set {179}
OMP: pid 1124482 tid 1124482 thread 0 bound to OS proc set {200}
OMP: pid 1124480 tid 1124480 thread 0 bound to OS proc set {206}
OMP: pid 1124469 tid 1124469 thread 0 bound to OS proc set {212}
OMP: pid 1124373 tid 1124373 thread 0 bound to OS proc set {221}
OMP: pid 1124393 tid 1124393 thread 0 bound to OS proc set {228}
OMP: pid 1124431 tid 1124431 thread 0 bound to OS proc set {230}
OMP: pid 1124451 tid 1124451 thread 0 bound to OS proc set {234}
OMP: pid 1124272 tid 1124272 thread 0 bound to OS proc set {235}
OMP: pid 1124525 tid 1124525 thread 0 bound to OS proc set {4}
OMP: pid 1124304 tid 1124304 thread 0 bound to OS proc set {5}
OMP: pid 1124528 tid 1124528 thread 0 bound to OS proc set {6}
OMP: pid 1124521 tid 1124521 thread 0 bound to OS proc set {10}
OMP: pid 1124519 tid 1124519 thread 0 bound to OS proc set {11}
OMP: pid 1124296 tid 1124296 thread 0 bound to OS proc set {13}
OMP: pid 1124522 tid 1124522 thread 0 bound to OS proc set {15}
OMP: pid 1124531 tid 1124531 thread 0 bound to OS proc set {17}
OMP: pid 1124320 tid 1124320 thread 0 bound to OS proc set {19}
OMP: pid 1124538 tid 1124538 thread 0 bound to OS proc set {20}
OMP: pid 1124518 tid 1124518 thread 0 bound to OS proc set {23}
OMP: pid 1124329 tid 1124329 thread 0 bound to OS proc set {26}
OMP: pid 1124338 tid 1124338 thread 0 bound to OS proc set {27}
OMP: pid 1124344 tid 1124344 thread 0 bound to OS proc set {31}
OMP: pid 1124532 tid 1124532 thread 0 bound to OS proc set {32}
OMP: pid 1124409 tid 1124409 thread 0 bound to OS proc set {33}
OMP: pid 1124536 tid 1124536 thread 0 bound to OS proc set {34}
OMP: pid 1124524 tid 1124524 thread 0 bound to OS proc set {37}
OMP: pid 1124294 tid 1124294 thread 0 bound to OS proc set {41}
OMP: pid 1124432 tid 1124432 thread 0 bound to OS proc set {45}
OMP: pid 1124420 tid 1124420 thread 0 bound to OS proc set {46}
OMP: pid 1124312 tid 1124312 thread 0 bound to OS proc set {48}
OMP: pid 1124341 tid 1124341 thread 0 bound to OS proc set {51}
OMP: pid 1124445 tid 1124445 thread 0 bound to OS proc set {52}
OMP: pid 1124332 tid 1124332 thread 0 bound to OS proc set {57}
OMP: pid 1124343 tid 1124343 thread 0 bound to OS proc set {59}
OMP: pid 1124340 tid 1124340 thread 0 bound to OS proc set {62}
OMP: pid 1124446 tid 1124446 thread 0 bound to OS proc set {68}
OMP: pid 1124328 tid 1124328 thread 0 bound to OS proc set {70}
OMP: pid 1124439 tid 1124439 thread 0 bound to OS proc set {71}
OMP: pid 1124346 tid 1124346 thread 0 bound to OS proc set {72}
OMP: pid 1124390 tid 1124390 thread 0 bound to OS proc set {75}
OMP: pid 1124371 tid 1124371 thread 0 bound to OS proc set {76}
OMP: pid 1124378 tid 1124378 thread 0 bound to OS proc set {77}
OMP: pid 1124447 tid 1124447 thread 0 bound to OS proc set {80}
OMP: pid 1124270 tid 1124270 thread 0 bound to OS proc set {84}
OMP: pid 1124516 tid 1124516 thread 0 bound to OS proc set {86}
OMP: pid 1124337 tid 1124337 thread 0 bound to OS proc set {89}
OMP: pid 1124381 tid 1124381 thread 0 bound to OS proc set {95}
OMP: pid 1124467 tid 1124467 thread 0 bound to OS proc set {101}
OMP: pid 1124463 tid 1124463 thread 0 bound to OS proc set {102}
OMP: pid 1124488 tid 1124488 thread 0 bound to OS proc set {107}
OMP: pid 1124503 tid 1124503 thread 0 bound to OS proc set {108}
OMP: pid 1124331 tid 1124331 thread 0 bound to OS proc set {110}
OMP: pid 1124484 tid 1124484 thread 0 bound to OS proc set {111}
OMP: pid 1124506 tid 1124506 thread 0 bound to OS proc set {120}
OMP: pid 1124468 tid 1124468 thread 0 bound to OS proc set {122}
OMP: pid 1124472 tid 1124472 thread 0 bound to OS proc set {123}
OMP: pid 1124507 tid 1124507 thread 0 bound to OS proc set {125}
OMP: pid 1124510 tid 1124510 thread 0 bound to OS proc set {126}
OMP: pid 1124313 tid 1124313 thread 0 bound to OS proc set {132}
OMP: pid 1124391 tid 1124391 thread 0 bound to OS proc set {133}
OMP: pid 1124298 tid 1124298 thread 0 bound to OS proc set {136}
OMP: pid 1124387 tid 1124387 thread 0 bound to OS proc set {137}
OMP: pid 1124397 tid 1124397 thread 0 bound to OS proc set {138}
OMP: pid 1124400 tid 1124400 thread 0 bound to OS proc set {139}
OMP: pid 1124405 tid 1124405 thread 0 bound to OS proc set {141}
OMP: pid 1124455 tid 1124455 thread 0 bound to OS proc set {151}
OMP: pid 1124453 tid 1124453 thread 0 bound to OS proc set {153}
OMP: pid 1124302 tid 1124302 thread 0 bound to OS proc set {155}
OMP: pid 1124277 tid 1124277 thread 0 bound to OS proc set {159}
OMP: pid 1124440 tid 1124440 thread 0 bound to OS proc set {167}
OMP: pid 1124285 tid 1124285 thread 0 bound to OS proc set {168}
OMP: pid 1124410 tid 1124410 thread 0 bound to OS proc set {175}
OMP: pid 1124392 tid 1124392 thread 0 bound to OS proc set {178}
OMP: pid 1124483 tid 1124483 thread 0 bound to OS proc set {180}
OMP: pid 1124476 tid 1124476 thread 0 bound to OS proc set {181}
OMP: pid 1124319 tid 1124319 thread 0 bound to OS proc set {184}
OMP: pid 1124477 tid 1124477 thread 0 bound to OS proc set {185}
OMP: pid 1124417 tid 1124417 thread 0 bound to OS proc set {186}
OMP: pid 1124457 tid 1124457 thread 0 bound to OS proc set {190}
OMP: pid 1124454 tid 1124454 thread 0 bound to OS proc set {192}
OMP: pid 1124354 tid 1124354 thread 0 bound to OS proc set {193}
OMP: pid 1124461 tid 1124461 thread 0 bound to OS proc set {194}
OMP: pid 1124367 tid 1124367 thread 0 bound to OS proc set {197}
OMP: pid 1124413 tid 1124413 thread 0 bound to OS proc set {198}
OMP: pid 1124418 tid 1124418 thread 0 bound to OS proc set {199}
OMP: pid 1124470 tid 1124470 thread 0 bound to OS proc set {202}
OMP: pid 1124473 tid 1124473 thread 0 bound to OS proc set {204}
OMP: pid 1124494 tid 1124494 thread 0 bound to OS proc set {209}
OMP: pid 1124495 tid 1124495 thread 0 bound to OS proc set {211}
OMP: pid 1124303 tid 1124303 thread 0 bound to OS proc set {214}
OMP: pid 1124351 tid 1124351 thread 0 bound to OS proc set {216}
OMP: pid 1124376 tid 1124376 thread 0 bound to OS proc set {217}
OMP: pid 1124287 tid 1124287 thread 0 bound to OS proc set {220}
OMP: pid 1124271 tid 1124271 thread 0 bound to OS proc set {222}
OMP: pid 1124383 tid 1124383 thread 0 bound to OS proc set {223}
OMP: pid 1124385 tid 1124385 thread 0 bound to OS proc set {224}
OMP: pid 1124394 tid 1124394 thread 0 bound to OS proc set {226}
OMP: pid 1124404 tid 1124404 thread 0 bound to OS proc set {227}
OMP: pid 1124335 tid 1124335 thread 0 bound to OS proc set {239}
OMP: pid 1124325 tid 1124325 thread 0 bound to OS proc set {242}
OMP: pid 1124280 tid 1124280 thread 0 bound to OS proc set {244}
OMP: pid 1124273 tid 1124273 thread 0 bound to OS proc set {245}
OMP: pid 1124281 tid 1124281 thread 0 bound to OS proc set {246}
OMP: pid 1124363 tid 1124363 thread 0 bound to OS proc set {247}
OMP: pid 1124291 tid 1124291 thread 0 bound to OS proc set {250}
OMP: pid 1124357 tid 1124357 thread 0 bound to OS proc set {251}
OMP: pid 1124288 tid 1124288 thread 0 bound to OS proc set {254}
OMP: pid 1124505 tid 1124505 thread 0 bound to OS proc set {0}
OMP: pid 1124515 tid 1124515 thread 0 bound to OS proc set {1}
OMP: pid 1124523 tid 1124523 thread 0 bound to OS proc set {2}
OMP: pid 1124299 tid 1124299 thread 0 bound to OS proc set {3}
OMP: pid 1124527 tid 1124527 thread 0 bound to OS proc set {8}
OMP: pid 1124500 tid 1124500 thread 0 bound to OS proc set {9}
OMP: pid 1124526 tid 1124526 thread 0 bound to OS proc set {16}
OMP: pid 1124539 tid 1124539 thread 0 bound to OS proc set {18}
OMP: pid 1124511 tid 1124511 thread 0 bound to OS proc set {24}
OMP: pid 1124514 tid 1124514 thread 0 bound to OS proc set {25}
OMP: pid 1124353 tid 1124353 thread 0 bound to OS proc set {29}
OMP: pid 1124537 tid 1124537 thread 0 bound to OS proc set {36}
OMP: pid 1124534 tid 1124534 thread 0 bound to OS proc set {38}
OMP: pid 1124533 tid 1124533 thread 0 bound to OS proc set {39}
OMP: pid 1124301 tid 1124301 thread 0 bound to OS proc set {40}
OMP: pid 1124402 tid 1124402 thread 0 bound to OS proc set {43}
OMP: pid 1124428 tid 1124428 thread 0 bound to OS proc set {47}
OMP: pid 1124310 tid 1124310 thread 0 bound to OS proc set {50}
OMP: pid 1124348 tid 1124348 thread 0 bound to OS proc set {53}
OMP: pid 1124362 tid 1124362 thread 0 bound to OS proc set {60}
OMP: pid 1124352 tid 1124352 thread 0 bound to OS proc set {64}
OMP: pid 1124449 tid 1124449 thread 0 bound to OS proc set {65}
OMP: pid 1124444 tid 1124444 thread 0 bound to OS proc set {74}
OMP: pid 1124401 tid 1124401 thread 0 bound to OS proc set {78}
OMP: pid 1124529 tid 1124529 thread 0 bound to OS proc set {88}
OMP: pid 1124377 tid 1124377 thread 0 bound to OS proc set {93}
OMP: pid 1124347 tid 1124347 thread 0 bound to OS proc set {94}
OMP: pid 1124406 tid 1124406 thread 0 bound to OS proc set {96}
OMP: pid 1124466 tid 1124466 thread 0 bound to OS proc set {99}
OMP: pid 1124512 tid 1124512 thread 0 bound to OS proc set {100}
OMP: pid 1124491 tid 1124491 thread 0 bound to OS proc set {104}
OMP: pid 1124501 tid 1124501 thread 0 bound to OS proc set {105}
OMP: pid 1124502 tid 1124502 thread 0 bound to OS proc set {106}
OMP: pid 1124366 tid 1124366 thread 0 bound to OS proc set {112}
OMP: pid 1124458 tid 1124458 thread 0 bound to OS proc set {114}
OMP: pid 1124474 tid 1124474 thread 0 bound to OS proc set {116}
OMP: pid 1124486 tid 1124486 thread 0 bound to OS proc set {118}
OMP: pid 1124489 tid 1124489 thread 0 bound to OS proc set {119}
OMP: pid 1124508 tid 1124508 thread 0 bound to OS proc set {124}
OMP: pid 1124360 tid 1124360 thread 0 bound to OS proc set {128}
OMP: pid 1124369 tid 1124369 thread 0 bound to OS proc set {129}
OMP: pid 1124327 tid 1124327 thread 0 bound to OS proc set {131}
OMP: pid 1124309 tid 1124309 thread 0 bound to OS proc set {134}
OMP: pid 1124424 tid 1124424 thread 0 bound to OS proc set {146}
OMP: pid 1124452 tid 1124452 thread 0 bound to OS proc set {148}
OMP: pid 1124441 tid 1124441 thread 0 bound to OS proc set {150}
OMP: pid 1124460 tid 1124460 thread 0 bound to OS proc set {158}
OMP: pid 1124275 tid 1124275 thread 0 bound to OS proc set {161}
OMP: pid 1124307 tid 1124307 thread 0 bound to OS proc set {162}
OMP: pid 1124317 tid 1124317 thread 0 bound to OS proc set {169}
OMP: pid 1124496 tid 1124496 thread 0 bound to OS proc set {171}
OMP: pid 1124435 tid 1124435 thread 0 bound to OS proc set {187}
OMP: pid 1124498 tid 1124498 thread 0 bound to OS proc set {188}
OMP: pid 1124395 tid 1124395 thread 0 bound to OS proc set {191}
OMP: pid 1124462 tid 1124462 thread 0 bound to OS proc set {196}
OMP: pid 1124475 tid 1124475 thread 0 bound to OS proc set {205}
OMP: pid 1124481 tid 1124481 thread 0 bound to OS proc set {208}
OMP: pid 1124492 tid 1124492 thread 0 bound to OS proc set {210}
OMP: pid 1124356 tid 1124356 thread 0 bound to OS proc set {215}
OMP: pid 1124438 tid 1124438 thread 0 bound to OS proc set {218}
OMP: pid 1124399 tid 1124399 thread 0 bound to OS proc set {229}
OMP: pid 1124414 tid 1124414 thread 0 bound to OS proc set {232}
OMP: pid 1124427 tid 1124427 thread 0 bound to OS proc set {233}
OMP: pid 1124314 tid 1124314 thread 0 bound to OS proc set {238}
OMP: pid 1124434 tid 1124434 thread 0 bound to OS proc set {240}
OMP: pid 1124278 tid 1124278 thread 0 bound to OS proc set {241}
OMP: pid 1124276 tid 1124276 thread 0 bound to OS proc set {248}
Per MPI rank memory allocation (min/avg/max) = 1299 | 1326 | 1374 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.693963 on 216 procs for 10 steps with 32768000 atoms
Performance: 6.225 ns/day, 3.855 hours/ns, 14.410 timesteps/s, 472.187 Matom-step/s
99.6% CPU use with 216 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48071 | 0.49279 | 0.50639 | 0.6 | 71.01
Neigh | 0.031916 | 0.033078 | 0.034712 | 0.3 | 4.77
Comm | 0.056136 | 0.067912 | 0.080665 | 2.0 | 9.79
Output | 0.0014473 | 0.0023219 | 0.0036949 | 1.1 | 0.33
Modify | 0.058385 | 0.07664 | 0.08694 | 2.0 | 11.04
Other | | 0.02122 | | | 3.06
Nlocal: 151704 ave 152940 max 150454 min
Histogram: 54 2 0 11 5 47 65 0 0 32
Nghost: 50705.1 ave 51895 max 48986 min
Histogram: 16 8 5 29 14 15 35 34 43 17
Neighs: 5.7104e+06 ave 5.78427e+06 max 5.66234e+06 min
Histogram: 55 1 53 19 0 16 39 17 0 16
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1299 | 1326 | 1374 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 36.8531 on 216 procs for 500 steps with 32768000 atoms
Performance: 5.861 ns/day, 4.095 hours/ns, 13.567 timesteps/s, 444.576 Matom-step/s
99.8% CPU use with 216 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 24.579 | 25.02 | 26.236 | 4.1 | 67.89
Neigh | 2.7498 | 2.8119 | 2.9893 | 2.4 | 7.63
Comm | 3.5704 | 4.1879 | 5.3292 | 12.2 | 11.36
Output | 0.017233 | 0.026748 | 0.047007 | 4.2 | 0.07
Modify | 2.397 | 3.8704 | 4.3269 | 15.6 | 10.50
Other | | 0.9367 | | | 2.54
Nlocal: 151704 ave 153166 max 150185 min
Histogram: 14 39 3 6 14 48 51 10 14 17
Nghost: 50619.1 ave 52048 max 48786 min
Histogram: 8 15 21 23 6 25 40 43 30 5
Neighs: 5.72637e+06 ave 5.80671e+06 max 5.66821e+06 min
Histogram: 21 33 23 45 10 15 31 21 7 10
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:37
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_8 #
#################################################################################################################################################################################################################
* Info: Detected 240 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
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[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1132564 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1132575 ortce-gnrap3 {1,257}
[0] MPI startup(): 2 1132584 ortce-gnrap3 {2,258}
[0] MPI startup(): 3 1132588 ortce-gnrap3 {3,259}
[0] MPI startup(): 4 1132768 ortce-gnrap3 {4,260}
[0] MPI startup(): 5 1132597 ortce-gnrap3 {5,261}
[0] MPI startup(): 6 1132571 ortce-gnrap3 {6,262}
[0] MPI startup(): 7 1132598 ortce-gnrap3 {7,263}
[0] MPI startup(): 8 1132610 ortce-gnrap3 {8,264}
[0] MPI startup(): 9 1132604 ortce-gnrap3 {9,265}
[0] MPI startup(): 10 1132287 ortce-gnrap3 {10,266}
[0] MPI startup(): 11 1132611 ortce-gnrap3 {11,267}
[0] MPI startup(): 12 1132290 ortce-gnrap3 {12,268}
[0] MPI startup(): 13 1132579 ortce-gnrap3 {13,269}
[0] MPI startup(): 14 1132592 ortce-gnrap3 {14,270}
[0] MPI startup(): 15 1132586 ortce-gnrap3 {15,271}
[0] MPI startup(): 16 1132613 ortce-gnrap3 {16,272}
[0] MPI startup(): 17 1132585 ortce-gnrap3 {17,273}
[0] MPI startup(): 18 1132602 ortce-gnrap3 {18,274}
[0] MPI startup(): 19 1132605 ortce-gnrap3 {19,275}
[0] MPI startup(): 20 1132594 ortce-gnrap3 {20-21,276-277}
[0] MPI startup(): 21 1132595 ortce-gnrap3 {22,278}
[0] MPI startup(): 22 1132606 ortce-gnrap3 {23,279}
[0] MPI startup(): 23 1132565 ortce-gnrap3 {24,280}
[0] MPI startup(): 24 1132574 ortce-gnrap3 {25,281}
[0] MPI startup(): 25 1132609 ortce-gnrap3 {26,282}
[0] MPI startup(): 26 1132580 ortce-gnrap3 {27,283}
[0] MPI startup(): 27 1132349 ortce-gnrap3 {28,284}
[0] MPI startup(): 28 1132285 ortce-gnrap3 {29,285}
[0] MPI startup(): 29 1132280 ortce-gnrap3 {30,286}
[0] MPI startup(): 30 1132590 ortce-gnrap3 {31,287}
[0] MPI startup(): 31 1132591 ortce-gnrap3 {32,288}
[0] MPI startup(): 32 1132446 ortce-gnrap3 {33,289}
[0] MPI startup(): 33 1132608 ortce-gnrap3 {34,290}
[0] MPI startup(): 34 1132603 ortce-gnrap3 {35,291}
[0] MPI startup(): 35 1132600 ortce-gnrap3 {36,292}
[0] MPI startup(): 36 1132599 ortce-gnrap3 {37,293}
[0] MPI startup(): 37 1132581 ortce-gnrap3 {38,294}
[0] MPI startup(): 38 1132612 ortce-gnrap3 {39,295}
[0] MPI startup(): 39 1132601 ortce-gnrap3 {40,296}
[0] MPI startup(): 40 1132596 ortce-gnrap3 {41-42,297-298}
[0] MPI startup(): 41 1132515 ortce-gnrap3 {43,299}
[0] MPI startup(): 42 1132520 ortce-gnrap3 {44,300}
[0] MPI startup(): 43 1132530 ortce-gnrap3 {45,301}
[0] MPI startup(): 44 1132505 ortce-gnrap3 {46,302}
[0] MPI startup(): 45 1132504 ortce-gnrap3 {47,303}
[0] MPI startup(): 46 1132527 ortce-gnrap3 {48,304}
[0] MPI startup(): 47 1132521 ortce-gnrap3 {49,305}
[0] MPI startup(): 48 1132519 ortce-gnrap3 {50,306}
[0] MPI startup(): 49 1132463 ortce-gnrap3 {51,307}
[0] MPI startup(): 50 1132518 ortce-gnrap3 {52,308}
[0] MPI startup(): 51 1132297 ortce-gnrap3 {53,309}
[0] MPI startup(): 52 1132345 ortce-gnrap3 {54,310}
[0] MPI startup(): 53 1132299 ortce-gnrap3 {55,311}
[0] MPI startup(): 54 1132401 ortce-gnrap3 {56-57,312-313}
[0] MPI startup(): 55 1132396 ortce-gnrap3 {58,314}
[0] MPI startup(): 56 1132522 ortce-gnrap3 {59,315}
[0] MPI startup(): 57 1132506 ortce-gnrap3 {60,316}
[0] MPI startup(): 58 1132330 ortce-gnrap3 {61,317}
[0] MPI startup(): 59 1132500 ortce-gnrap3 {62,318}
[0] MPI startup(): 60 1132294 ortce-gnrap3 {63,319}
[0] MPI startup(): 61 1132326 ortce-gnrap3 {64,320}
[0] MPI startup(): 62 1132321 ortce-gnrap3 {65,321}
[0] MPI startup(): 63 1132350 ortce-gnrap3 {66,322}
[0] MPI startup(): 64 1132442 ortce-gnrap3 {67,323}
[0] MPI startup(): 65 1132513 ortce-gnrap3 {68,324}
[0] MPI startup(): 66 1132499 ortce-gnrap3 {69,325}
[0] MPI startup(): 67 1132508 ortce-gnrap3 {70-71,326-327}
[0] MPI startup(): 68 1132399 ortce-gnrap3 {72,328}
[0] MPI startup(): 69 1132517 ortce-gnrap3 {73,329}
[0] MPI startup(): 70 1132374 ortce-gnrap3 {74,330}
[0] MPI startup(): 71 1132378 ortce-gnrap3 {75,331}
[0] MPI startup(): 72 1132380 ortce-gnrap3 {76,332}
[0] MPI startup(): 73 1132395 ortce-gnrap3 {77,333}
[0] MPI startup(): 74 1132431 ortce-gnrap3 {78,334}
[0] MPI startup(): 75 1132314 ortce-gnrap3 {79,335}
[0] MPI startup(): 76 1132516 ortce-gnrap3 {80,336}
[0] MPI startup(): 77 1132489 ortce-gnrap3 {81,337}
[0] MPI startup(): 78 1132496 ortce-gnrap3 {82,338}
[0] MPI startup(): 79 1132479 ortce-gnrap3 {83,339}
[0] MPI startup(): 80 1132511 ortce-gnrap3 {84-85,340-341}
[0] MPI startup(): 81 1132375 ortce-gnrap3 {86,342}
[0] MPI startup(): 82 1132428 ortce-gnrap3 {87,343}
[0] MPI startup(): 83 1132461 ortce-gnrap3 {88,344}
[0] MPI startup(): 84 1132441 ortce-gnrap3 {89,345}
[0] MPI startup(): 85 1132457 ortce-gnrap3 {90,346}
[0] MPI startup(): 86 1132342 ortce-gnrap3 {91,347}
[0] MPI startup(): 87 1132293 ortce-gnrap3 {92,348}
[0] MPI startup(): 88 1132317 ortce-gnrap3 {93,349}
[0] MPI startup(): 89 1132475 ortce-gnrap3 {94,350}
[0] MPI startup(): 90 1132393 ortce-gnrap3 {95,351}
[0] MPI startup(): 91 1132455 ortce-gnrap3 {96,352}
[0] MPI startup(): 92 1132324 ortce-gnrap3 {97,353}
[0] MPI startup(): 93 1132397 ortce-gnrap3 {98-99,354-355}
[0] MPI startup(): 94 1132407 ortce-gnrap3 {100,356}
[0] MPI startup(): 95 1132427 ortce-gnrap3 {101,357}
[0] MPI startup(): 96 1132408 ortce-gnrap3 {102,358}
[0] MPI startup(): 97 1132398 ortce-gnrap3 {103,359}
[0] MPI startup(): 98 1132444 ortce-gnrap3 {104,360}
[0] MPI startup(): 99 1132454 ortce-gnrap3 {105,361}
[0] MPI startup(): 100 1132447 ortce-gnrap3 {106,362}
[0] MPI startup(): 101 1132340 ortce-gnrap3 {107,363}
[0] MPI startup(): 102 1132456 ortce-gnrap3 {108,364}
[0] MPI startup(): 103 1132308 ortce-gnrap3 {109,365}
[0] MPI startup(): 104 1132452 ortce-gnrap3 {110,366}
[0] MPI startup(): 105 1132460 ortce-gnrap3 {111,367}
[0] MPI startup(): 106 1132476 ortce-gnrap3 {112-113,368-369}
[0] MPI startup(): 107 1132477 ortce-gnrap3 {114,370}
[0] MPI startup(): 108 1132320 ortce-gnrap3 {115,371}
[0] MPI startup(): 109 1132480 ortce-gnrap3 {116,372}
[0] MPI startup(): 110 1132300 ortce-gnrap3 {117,373}
[0] MPI startup(): 111 1132334 ortce-gnrap3 {118,374}
[0] MPI startup(): 112 1132429 ortce-gnrap3 {119,375}
[0] MPI startup(): 113 1132402 ortce-gnrap3 {120,376}
[0] MPI startup(): 114 1132383 ortce-gnrap3 {121,377}
[0] MPI startup(): 115 1132409 ortce-gnrap3 {122,378}
[0] MPI startup(): 116 1132412 ortce-gnrap3 {123,379}
[0] MPI startup(): 117 1132332 ortce-gnrap3 {124,380}
[0] MPI startup(): 118 1132424 ortce-gnrap3 {125,381}
[0] MPI startup(): 119 1132425 ortce-gnrap3 {126-127,382-383}
[0] MPI startup(): 120 1132537 ortce-gnrap3 {128,384}
[0] MPI startup(): 121 1132507 ortce-gnrap3 {129,385}
[0] MPI startup(): 122 1132472 ortce-gnrap3 {130,386}
[0] MPI startup(): 123 1132474 ortce-gnrap3 {131,387}
[0] MPI startup(): 124 1132526 ortce-gnrap3 {132,388}
[0] MPI startup(): 125 1132547 ortce-gnrap3 {133,389}
[0] MPI startup(): 126 1132495 ortce-gnrap3 {134,390}
[0] MPI startup(): 127 1132534 ortce-gnrap3 {135,391}
[0] MPI startup(): 128 1132523 ortce-gnrap3 {136,392}
[0] MPI startup(): 129 1132531 ortce-gnrap3 {137,393}
[0] MPI startup(): 130 1132296 ortce-gnrap3 {138,394}
[0] MPI startup(): 131 1132288 ortce-gnrap3 {139,395}
[0] MPI startup(): 132 1132289 ortce-gnrap3 {140,396}
[0] MPI startup(): 133 1132306 ortce-gnrap3 {141,397}
[0] MPI startup(): 134 1132323 ortce-gnrap3 {142,398}
[0] MPI startup(): 135 1132529 ortce-gnrap3 {143,399}
[0] MPI startup(): 136 1132302 ortce-gnrap3 {144,400}
[0] MPI startup(): 137 1132525 ortce-gnrap3 {145,401}
[0] MPI startup(): 138 1132329 ortce-gnrap3 {146,402}
[0] MPI startup(): 139 1132339 ortce-gnrap3 {147,403}
[0] MPI startup(): 140 1132533 ortce-gnrap3 {148-149,404-405}
[0] MPI startup(): 141 1132344 ortce-gnrap3 {150,406}
[0] MPI startup(): 142 1132301 ortce-gnrap3 {151,407}
[0] MPI startup(): 143 1132386 ortce-gnrap3 {152,408}
[0] MPI startup(): 144 1132418 ortce-gnrap3 {153,409}
[0] MPI startup(): 145 1132333 ortce-gnrap3 {154,410}
[0] MPI startup(): 146 1132498 ortce-gnrap3 {155,411}
[0] MPI startup(): 147 1132439 ortce-gnrap3 {156,412}
[0] MPI startup(): 148 1132470 ortce-gnrap3 {157,413}
[0] MPI startup(): 149 1132524 ortce-gnrap3 {158,414}
[0] MPI startup(): 150 1132471 ortce-gnrap3 {159,415}
[0] MPI startup(): 151 1132512 ortce-gnrap3 {160,416}
[0] MPI startup(): 152 1132528 ortce-gnrap3 {161,417}
[0] MPI startup(): 153 1132539 ortce-gnrap3 {162,418}
[0] MPI startup(): 154 1132536 ortce-gnrap3 {163,419}
[0] MPI startup(): 155 1132540 ortce-gnrap3 {164,420}
[0] MPI startup(): 156 1132438 ortce-gnrap3 {165,421}
[0] MPI startup(): 157 1132545 ortce-gnrap3 {166,422}
[0] MPI startup(): 158 1132532 ortce-gnrap3 {167,423}
[0] MPI startup(): 159 1132541 ortce-gnrap3 {168,424}
[0] MPI startup(): 160 1132538 ortce-gnrap3 {169-170,425-426}
[0] MPI startup(): 161 1132482 ortce-gnrap3 {171,427}
[0] MPI startup(): 162 1132436 ortce-gnrap3 {172,428}
[0] MPI startup(): 163 1132451 ortce-gnrap3 {173,429}
[0] MPI startup(): 164 1132458 ortce-gnrap3 {174,430}
[0] MPI startup(): 165 1132369 ortce-gnrap3 {175,431}
[0] MPI startup(): 166 1132415 ortce-gnrap3 {176,432}
[0] MPI startup(): 167 1132483 ortce-gnrap3 {177,433}
[0] MPI startup(): 168 1132481 ortce-gnrap3 {178,434}
[0] MPI startup(): 169 1132459 ortce-gnrap3 {179,435}
[0] MPI startup(): 170 1132487 ortce-gnrap3 {180,436}
[0] MPI startup(): 171 1132281 ortce-gnrap3 {181,437}
[0] MPI startup(): 172 1132278 ortce-gnrap3 {182,438}
[0] MPI startup(): 173 1132279 ortce-gnrap3 {183,439}
[0] MPI startup(): 174 1132282 ortce-gnrap3 {184-185,440-441}
[0] MPI startup(): 175 1132291 ortce-gnrap3 {186,442}
[0] MPI startup(): 176 1132420 ortce-gnrap3 {187,443}
[0] MPI startup(): 177 1132338 ortce-gnrap3 {188,444}
[0] MPI startup(): 178 1132449 ortce-gnrap3 {189,445}
[0] MPI startup(): 179 1132364 ortce-gnrap3 {190,446}
[0] MPI startup(): 180 1132353 ortce-gnrap3 {191,447}
[0] MPI startup(): 181 1132361 ortce-gnrap3 {192,448}
[0] MPI startup(): 182 1132443 ortce-gnrap3 {193,449}
[0] MPI startup(): 183 1132448 ortce-gnrap3 {194,450}
[0] MPI startup(): 184 1132485 ortce-gnrap3 {195,451}
[0] MPI startup(): 185 1132387 ortce-gnrap3 {196,452}
[0] MPI startup(): 186 1132377 ortce-gnrap3 {197,453}
[0] MPI startup(): 187 1132484 ortce-gnrap3 {198-199,454-455}
[0] MPI startup(): 188 1132382 ortce-gnrap3 {200,456}
[0] MPI startup(): 189 1132388 ortce-gnrap3 {201,457}
[0] MPI startup(): 190 1132486 ortce-gnrap3 {202,458}
[0] MPI startup(): 191 1132394 ortce-gnrap3 {203,459}
[0] MPI startup(): 192 1132385 ortce-gnrap3 {204,460}
[0] MPI startup(): 193 1132390 ortce-gnrap3 {205,461}
[0] MPI startup(): 194 1132413 ortce-gnrap3 {206,462}
[0] MPI startup(): 195 1132405 ortce-gnrap3 {207,463}
[0] MPI startup(): 196 1132416 ortce-gnrap3 {208,464}
[0] MPI startup(): 197 1132422 ortce-gnrap3 {209,465}
[0] MPI startup(): 198 1132277 ortce-gnrap3 {210,466}
[0] MPI startup(): 199 1132417 ortce-gnrap3 {211,467}
[0] MPI startup(): 200 1132419 ortce-gnrap3 {212-213,468-469}
[0] MPI startup(): 201 1132304 ortce-gnrap3 {214,470}
[0] MPI startup(): 202 1132466 ortce-gnrap3 {215,471}
[0] MPI startup(): 203 1132509 ortce-gnrap3 {216,472}
[0] MPI startup(): 204 1132303 ortce-gnrap3 {217,473}
[0] MPI startup(): 205 1132542 ortce-gnrap3 {218,474}
[0] MPI startup(): 206 1132510 ortce-gnrap3 {219,475}
[0] MPI startup(): 207 1132554 ortce-gnrap3 {220,476}
[0] MPI startup(): 208 1132546 ortce-gnrap3 {221,477}
[0] MPI startup(): 209 1132549 ortce-gnrap3 {222,478}
[0] MPI startup(): 210 1132462 ortce-gnrap3 {223,479}
[0] MPI startup(): 211 1132544 ortce-gnrap3 {224,480}
[0] MPI startup(): 212 1132433 ortce-gnrap3 {225,481}
[0] MPI startup(): 213 1132453 ortce-gnrap3 {226-227,482-483}
[0] MPI startup(): 214 1132298 ortce-gnrap3 {228,484}
[0] MPI startup(): 215 1132492 ortce-gnrap3 {229,485}
[0] MPI startup(): 216 1132468 ortce-gnrap3 {230,486}
[0] MPI startup(): 217 1132372 ortce-gnrap3 {231,487}
[0] MPI startup(): 218 1132555 ortce-gnrap3 {232,488}
[0] MPI startup(): 219 1132337 ortce-gnrap3 {233,489}
[0] MPI startup(): 220 1132295 ortce-gnrap3 {234,490}
[0] MPI startup(): 221 1132315 ortce-gnrap3 {235,491}
[0] MPI startup(): 222 1132311 ortce-gnrap3 {236,492}
[0] MPI startup(): 223 1132358 ortce-gnrap3 {237,493}
[0] MPI startup(): 224 1132490 ortce-gnrap3 {238,494}
[0] MPI startup(): 225 1132404 ortce-gnrap3 {239,495}
[0] MPI startup(): 226 1132497 ortce-gnrap3 {240-241,496-497}
[0] MPI startup(): 227 1132435 ortce-gnrap3 {242,498}
[0] MPI startup(): 228 1132465 ortce-gnrap3 {243,499}
[0] MPI startup(): 229 1132469 ortce-gnrap3 {244,500}
[0] MPI startup(): 230 1132493 ortce-gnrap3 {245,501}
[0] MPI startup(): 231 1132502 ortce-gnrap3 {246,502}
[0] MPI startup(): 232 1132503 ortce-gnrap3 {247,503}
[0] MPI startup(): 233 1132491 ortce-gnrap3 {248,504}
[0] MPI startup(): 234 1132535 ortce-gnrap3 {249,505}
[0] MPI startup(): 235 1132548 ortce-gnrap3 {250,506}
[0] MPI startup(): 236 1132552 ortce-gnrap3 {251,507}
[0] MPI startup(): 237 1132551 ortce-gnrap3 {252,508}
[0] MPI startup(): 238 1132550 ortce-gnrap3 {253,509}
[0] MPI startup(): 239 1132556 ortce-gnrap3 {254-255,510-511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
12 by 4 by 5 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.020 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1132588 tid 1132588 thread 0 bound to OS proc set {3}
OMP: pid 1132565 tid 1132565 thread 0 bound to OS proc set {24}
OMP: pid 1132504 tid 1132504 thread 0 bound to OS proc set {47}
OMP: pid 1132427 tid 1132427 thread 0 bound to OS proc set {101}
OMP: pid 1132456 tid 1132456 thread 0 bound to OS proc set {108}
OMP: pid 1132547 tid 1132547 thread 0 bound to OS proc set {133}
OMP: pid 1132333 tid 1132333 thread 0 bound to OS proc set {154}
OMP: pid 1132282 tid 1132282 thread 0 bound to OS proc set {184}
OMP: pid 1132361 tid 1132361 thread 0 bound to OS proc set {192}
OMP: pid 1132385 tid 1132385 thread 0 bound to OS proc set {204}
OMP: pid 1132295 tid 1132295 thread 0 bound to OS proc set {234}
OMP: pid 1132490 tid 1132490 thread 0 bound to OS proc set {238}
OMP: pid 1132594 tid 1132594 thread 0 bound to OS proc set {20}
OMP: pid 1132591 tid 1132591 thread 0 bound to OS proc set {32}
OMP: pid 1132446 tid 1132446 thread 0 bound to OS proc set {33}
OMP: pid 1132517 tid 1132517 thread 0 bound to OS proc set {73}
OMP: pid 1132395 tid 1132395 thread 0 bound to OS proc set {77}
OMP: pid 1132314 tid 1132314 thread 0 bound to OS proc set {79}
OMP: pid 1132516 tid 1132516 thread 0 bound to OS proc set {80}
OMP: pid 1132489 tid 1132489 thread 0 bound to OS proc set {81}
OMP: pid 1132479 tid 1132479 thread 0 bound to OS proc set {83}
OMP: pid 1132393 tid 1132393 thread 0 bound to OS proc set {95}
OMP: pid 1132455 tid 1132455 thread 0 bound to OS proc set {96}
OMP: pid 1132407 tid 1132407 thread 0 bound to OS proc set {100}
OMP: pid 1132398 tid 1132398 thread 0 bound to OS proc set {103}
OMP: pid 1132444 tid 1132444 thread 0 bound to OS proc set {104}
OMP: pid 1132447 tid 1132447 thread 0 bound to OS proc set {106}
OMP: pid 1132480 tid 1132480 thread 0 bound to OS proc set {116}
OMP: pid 1132507 tid 1132507 thread 0 bound to OS proc set {129}
OMP: pid 1132472 tid 1132472 thread 0 bound to OS proc set {130}
OMP: pid 1132534 tid 1132534 thread 0 bound to OS proc set {135}
OMP: pid 1132296 tid 1132296 thread 0 bound to OS proc set {138}
OMP: pid 1132529 tid 1132529 thread 0 bound to OS proc set {143}
OMP: pid 1132302 tid 1132302 thread 0 bound to OS proc set {144}
OMP: pid 1132533 tid 1132533 thread 0 bound to OS proc set {148}
OMP: pid 1132344 tid 1132344 thread 0 bound to OS proc set {150}
OMP: pid 1132301 tid 1132301 thread 0 bound to OS proc set {151}
OMP: pid 1132418 tid 1132418 thread 0 bound to OS proc set {153}
OMP: pid 1132498 tid 1132498 thread 0 bound to OS proc set {155}
OMP: pid 1132471 tid 1132471 thread 0 bound to OS proc set {159}
OMP: pid 1132540 tid 1132540 thread 0 bound to OS proc set {164}
OMP: pid 1132415 tid 1132415 thread 0 bound to OS proc set {176}
OMP: pid 1132338 tid 1132338 thread 0 bound to OS proc set {188}
OMP: pid 1132485 tid 1132485 thread 0 bound to OS proc set {195}
OMP: pid 1132387 tid 1132387 thread 0 bound to OS proc set {196}
OMP: pid 1132388 tid 1132388 thread 0 bound to OS proc set {201}
OMP: pid 1132394 tid 1132394 thread 0 bound to OS proc set {203}
OMP: pid 1132390 tid 1132390 thread 0 bound to OS proc set {205}
OMP: pid 1132277 tid 1132277 thread 0 bound to OS proc set {210}
OMP: pid 1132417 tid 1132417 thread 0 bound to OS proc set {211}
OMP: pid 1132419 tid 1132419 thread 0 bound to OS proc set {212}
OMP: pid 1132542 tid 1132542 thread 0 bound to OS proc set {218}
OMP: pid 1132453 tid 1132453 thread 0 bound to OS proc set {226}
OMP: pid 1132315 tid 1132315 thread 0 bound to OS proc set {235}
OMP: pid 1132358 tid 1132358 thread 0 bound to OS proc set {237}
OMP: pid 1132404 tid 1132404 thread 0 bound to OS proc set {239}
OMP: pid 1132497 tid 1132497 thread 0 bound to OS proc set {240}
OMP: pid 1132493 tid 1132493 thread 0 bound to OS proc set {245}
OMP: pid 1132503 tid 1132503 thread 0 bound to OS proc set {247}
OMP: pid 1132535 tid 1132535 thread 0 bound to OS proc set {249}
OMP: pid 1132550 tid 1132550 thread 0 bound to OS proc set {253}
OMP: pid 1132564 tid 1132564 thread 0 bound to OS proc set {0}
OMP: pid 1132575 tid 1132575 thread 0 bound to OS proc set {1}
OMP: pid 1132584 tid 1132584 thread 0 bound to OS proc set {2}
OMP: pid 1132768 tid 1132768 thread 0 bound to OS proc set {4}
OMP: pid 1132597 tid 1132597 thread 0 bound to OS proc set {5}
OMP: pid 1132571 tid 1132571 thread 0 bound to OS proc set {6}
OMP: pid 1132598 tid 1132598 thread 0 bound to OS proc set {7}
OMP: pid 1132610 tid 1132610 thread 0 bound to OS proc set {8}
OMP: pid 1132604 tid 1132604 thread 0 bound to OS proc set {9}
OMP: pid 1132287 tid 1132287 thread 0 bound to OS proc set {10}
OMP: pid 1132611 tid 1132611 thread 0 bound to OS proc set {11}
OMP: pid 1132290 tid 1132290 thread 0 bound to OS proc set {12}
OMP: pid 1132579 tid 1132579 thread 0 bound to OS proc set {13}
OMP: pid 1132592 tid 1132592 thread 0 bound to OS proc set {14}
OMP: pid 1132586 tid 1132586 thread 0 bound to OS proc set {15}
OMP: pid 1132613 tid 1132613 thread 0 bound to OS proc set {16}
OMP: pid 1132585 tid 1132585 thread 0 bound to OS proc set {17}
OMP: pid 1132602 tid 1132602 thread 0 bound to OS proc set {18}
OMP: pid 1132605 tid 1132605 thread 0 bound to OS proc set {19}
OMP: pid 1132595 tid 1132595 thread 0 bound to OS proc set {22}
OMP: pid 1132606 tid 1132606 thread 0 bound to OS proc set {23}
OMP: pid 1132574 tid 1132574 thread 0 bound to OS proc set {25}
OMP: pid 1132609 tid 1132609 thread 0 bound to OS proc set {26}
OMP: pid 1132580 tid 1132580 thread 0 bound to OS proc set {27}
OMP: pid 1132349 tid 1132349 thread 0 bound to OS proc set {28}
OMP: pid 1132285 tid 1132285 thread 0 bound to OS proc set {29}
OMP: pid 1132280 tid 1132280 thread 0 bound to OS proc set {30}
OMP: pid 1132590 tid 1132590 thread 0 bound to OS proc set {31}
OMP: pid 1132608 tid 1132608 thread 0 bound to OS proc set {34}
OMP: pid 1132603 tid 1132603 thread 0 bound to OS proc set {35}
OMP: pid 1132600 tid 1132600 thread 0 bound to OS proc set {36}
OMP: pid 1132599 tid 1132599 thread 0 bound to OS proc set {37}
OMP: pid 1132581 tid 1132581 thread 0 bound to OS proc set {38}
OMP: pid 1132612 tid 1132612 thread 0 bound to OS proc set {39}
OMP: pid 1132601 tid 1132601 thread 0 bound to OS proc set {40}
OMP: pid 1132596 tid 1132596 thread 0 bound to OS proc set {41}
OMP: pid 1132515 tid 1132515 thread 0 bound to OS proc set {43}
OMP: pid 1132520 tid 1132520 thread 0 bound to OS proc set {44}
OMP: pid 1132530 tid 1132530 thread 0 bound to OS proc set {45}
OMP: pid 1132505 tid 1132505 thread 0 bound to OS proc set {46}
OMP: pid 1132527 tid 1132527 thread 0 bound to OS proc set {48}
OMP: pid 1132521 tid 1132521 thread 0 bound to OS proc set {49}
OMP: pid 1132519 tid 1132519 thread 0 bound to OS proc set {50}
OMP: pid 1132463 tid 1132463 thread 0 bound to OS proc set {51}
OMP: pid 1132518 tid 1132518 thread 0 bound to OS proc set {52}
OMP: pid 1132297 tid 1132297 thread 0 bound to OS proc set {53}
OMP: pid 1132345 tid 1132345 thread 0 bound to OS proc set {54}
OMP: pid 1132299 tid 1132299 thread 0 bound to OS proc set {55}
OMP: pid 1132401 tid 1132401 thread 0 bound to OS proc set {56}
OMP: pid 1132396 tid 1132396 thread 0 bound to OS proc set {58}
OMP: pid 1132522 tid 1132522 thread 0 bound to OS proc set {59}
OMP: pid 1132506 tid 1132506 thread 0 bound to OS proc set {60}
OMP: pid 1132330 tid 1132330 thread 0 bound to OS proc set {61}
OMP: pid 1132500 tid 1132500 thread 0 bound to OS proc set {62}
OMP: pid 1132294 tid 1132294 thread 0 bound to OS proc set {63}
OMP: pid 1132326 tid 1132326 thread 0 bound to OS proc set {64}
OMP: pid 1132321 tid 1132321 thread 0 bound to OS proc set {65}
OMP: pid 1132350 tid 1132350 thread 0 bound to OS proc set {66}
OMP: pid 1132442 tid 1132442 thread 0 bound to OS proc set {67}
OMP: pid 1132513 tid 1132513 thread 0 bound to OS proc set {68}
OMP: pid 1132499 tid 1132499 thread 0 bound to OS proc set {69}
OMP: pid 1132508 tid 1132508 thread 0 bound to OS proc set {70}
OMP: pid 1132399 tid 1132399 thread 0 bound to OS proc set {72}
OMP: pid 1132374 tid 1132374 thread 0 bound to OS proc set {74}
OMP: pid 1132378 tid 1132378 thread 0 bound to OS proc set {75}
OMP: pid 1132380 tid 1132380 thread 0 bound to OS proc set {76}
OMP: pid 1132431 tid 1132431 thread 0 bound to OS proc set {78}
OMP: pid 1132496 tid 1132496 thread 0 bound to OS proc set {82}
OMP: pid 1132511 tid 1132511 thread 0 bound to OS proc set {84}
OMP: pid 1132375 tid 1132375 thread 0 bound to OS proc set {86}
OMP: pid 1132428 tid 1132428 thread 0 bound to OS proc set {87}
OMP: pid 1132461 tid 1132461 thread 0 bound to OS proc set {88}
OMP: pid 1132441 tid 1132441 thread 0 bound to OS proc set {89}
OMP: pid 1132457 tid 1132457 thread 0 bound to OS proc set {90}
OMP: pid 1132342 tid 1132342 thread 0 bound to OS proc set {91}
OMP: pid 1132293 tid 1132293 thread 0 bound to OS proc set {92}
OMP: pid 1132317 tid 1132317 thread 0 bound to OS proc set {93}
OMP: pid 1132475 tid 1132475 thread 0 bound to OS proc set {94}
OMP: pid 1132324 tid 1132324 thread 0 bound to OS proc set {97}
OMP: pid 1132397 tid 1132397 thread 0 bound to OS proc set {98}
OMP: pid 1132408 tid 1132408 thread 0 bound to OS proc set {102}
OMP: pid 1132454 tid 1132454 thread 0 bound to OS proc set {105}
OMP: pid 1132340 tid 1132340 thread 0 bound to OS proc set {107}
OMP: pid 1132308 tid 1132308 thread 0 bound to OS proc set {109}
OMP: pid 1132452 tid 1132452 thread 0 bound to OS proc set {110}
OMP: pid 1132460 tid 1132460 thread 0 bound to OS proc set {111}
OMP: pid 1132476 tid 1132476 thread 0 bound to OS proc set {112}
OMP: pid 1132477 tid 1132477 thread 0 bound to OS proc set {114}
OMP: pid 1132320 tid 1132320 thread 0 bound to OS proc set {115}
OMP: pid 1132300 tid 1132300 thread 0 bound to OS proc set {117}
OMP: pid 1132334 tid 1132334 thread 0 bound to OS proc set {118}
OMP: pid 1132429 tid 1132429 thread 0 bound to OS proc set {119}
OMP: pid 1132402 tid 1132402 thread 0 bound to OS proc set {120}
OMP: pid 1132383 tid 1132383 thread 0 bound to OS proc set {121}
OMP: pid 1132409 tid 1132409 thread 0 bound to OS proc set {122}
OMP: pid 1132412 tid 1132412 thread 0 bound to OS proc set {123}
OMP: pid 1132332 tid 1132332 thread 0 bound to OS proc set {124}
OMP: pid 1132424 tid 1132424 thread 0 bound to OS proc set {125}
OMP: pid 1132425 tid 1132425 thread 0 bound to OS proc set {126}
OMP: pid 1132537 tid 1132537 thread 0 bound to OS proc set {128}
OMP: pid 1132474 tid 1132474 thread 0 bound to OS proc set {131}
OMP: pid 1132526 tid 1132526 thread 0 bound to OS proc set {132}
OMP: pid 1132495 tid 1132495 thread 0 bound to OS proc set {134}
OMP: pid 1132523 tid 1132523 thread 0 bound to OS proc set {136}
OMP: pid 1132531 tid 1132531 thread 0 bound to OS proc set {137}
OMP: pid 1132288 tid 1132288 thread 0 bound to OS proc set {139}
OMP: pid 1132289 tid 1132289 thread 0 bound to OS proc set {140}
OMP: pid 1132306 tid 1132306 thread 0 bound to OS proc set {141}
OMP: pid 1132323 tid 1132323 thread 0 bound to OS proc set {142}
OMP: pid 1132525 tid 1132525 thread 0 bound to OS proc set {145}
OMP: pid 1132329 tid 1132329 thread 0 bound to OS proc set {146}
OMP: pid 1132339 tid 1132339 thread 0 bound to OS proc set {147}
OMP: pid 1132386 tid 1132386 thread 0 bound to OS proc set {152}
OMP: pid 1132439 tid 1132439 thread 0 bound to OS proc set {156}
OMP: pid 1132470 tid 1132470 thread 0 bound to OS proc set {157}
OMP: pid 1132524 tid 1132524 thread 0 bound to OS proc set {158}
OMP: pid 1132512 tid 1132512 thread 0 bound to OS proc set {160}
OMP: pid 1132528 tid 1132528 thread 0 bound to OS proc set {161}
OMP: pid 1132539 tid 1132539 thread 0 bound to OS proc set {162}
OMP: pid 1132536 tid 1132536 thread 0 bound to OS proc set {163}
OMP: pid 1132438 tid 1132438 thread 0 bound to OS proc set {165}
OMP: pid 1132545 tid 1132545 thread 0 bound to OS proc set {166}
OMP: pid 1132532 tid 1132532 thread 0 bound to OS proc set {167}
OMP: pid 1132541 tid 1132541 thread 0 bound to OS proc set {168}
OMP: pid 1132538 tid 1132538 thread 0 bound to OS proc set {169}
OMP: pid 1132482 tid 1132482 thread 0 bound to OS proc set {171}
OMP: pid 1132436 tid 1132436 thread 0 bound to OS proc set {172}
OMP: pid 1132451 tid 1132451 thread 0 bound to OS proc set {173}
OMP: pid 1132458 tid 1132458 thread 0 bound to OS proc set {174}
OMP: pid 1132369 tid 1132369 thread 0 bound to OS proc set {175}
OMP: pid 1132483 tid 1132483 thread 0 bound to OS proc set {177}
OMP: pid 1132481 tid 1132481 thread 0 bound to OS proc set {178}
OMP: pid 1132459 tid 1132459 thread 0 bound to OS proc set {179}
OMP: pid 1132487 tid 1132487 thread 0 bound to OS proc set {180}
OMP: pid 1132281 tid 1132281 thread 0 bound to OS proc set {181}
OMP: pid 1132278 tid 1132278 thread 0 bound to OS proc set {182}
OMP: pid 1132279 tid 1132279 thread 0 bound to OS proc set {183}
OMP: pid 1132291 tid 1132291 thread 0 bound to OS proc set {186}
OMP: pid 1132420 tid 1132420 thread 0 bound to OS proc set {187}
OMP: pid 1132449 tid 1132449 thread 0 bound to OS proc set {189}
OMP: pid 1132364 tid 1132364 thread 0 bound to OS proc set {190}
OMP: pid 1132353 tid 1132353 thread 0 bound to OS proc set {191}
OMP: pid 1132443 tid 1132443 thread 0 bound to OS proc set {193}
OMP: pid 1132448 tid 1132448 thread 0 bound to OS proc set {194}
OMP: pid 1132377 tid 1132377 thread 0 bound to OS proc set {197}
OMP: pid 1132484 tid 1132484 thread 0 bound to OS proc set {198}
OMP: pid 1132382 tid 1132382 thread 0 bound to OS proc set {200}
OMP: pid 1132486 tid 1132486 thread 0 bound to OS proc set {202}
OMP: pid 1132413 tid 1132413 thread 0 bound to OS proc set {206}
OMP: pid 1132405 tid 1132405 thread 0 bound to OS proc set {207}
OMP: pid 1132416 tid 1132416 thread 0 bound to OS proc set {208}
OMP: pid 1132422 tid 1132422 thread 0 bound to OS proc set {209}
OMP: pid 1132304 tid 1132304 thread 0 bound to OS proc set {214}
OMP: pid 1132466 tid 1132466 thread 0 bound to OS proc set {215}
OMP: pid 1132509 tid 1132509 thread 0 bound to OS proc set {216}
OMP: pid 1132303 tid 1132303 thread 0 bound to OS proc set {217}
OMP: pid 1132510 tid 1132510 thread 0 bound to OS proc set {219}
OMP: pid 1132554 tid 1132554 thread 0 bound to OS proc set {220}
OMP: pid 1132546 tid 1132546 thread 0 bound to OS proc set {221}
OMP: pid 1132549 tid 1132549 thread 0 bound to OS proc set {222}
OMP: pid 1132462 tid 1132462 thread 0 bound to OS proc set {223}
OMP: pid 1132544 tid 1132544 thread 0 bound to OS proc set {224}
OMP: pid 1132433 tid 1132433 thread 0 bound to OS proc set {225}
OMP: pid 1132298 tid 1132298 thread 0 bound to OS proc set {228}
OMP: pid 1132492 tid 1132492 thread 0 bound to OS proc set {229}
OMP: pid 1132468 tid 1132468 thread 0 bound to OS proc set {230}
OMP: pid 1132372 tid 1132372 thread 0 bound to OS proc set {231}
OMP: pid 1132555 tid 1132555 thread 0 bound to OS proc set {232}
OMP: pid 1132337 tid 1132337 thread 0 bound to OS proc set {233}
OMP: pid 1132311 tid 1132311 thread 0 bound to OS proc set {236}
OMP: pid 1132435 tid 1132435 thread 0 bound to OS proc set {242}
OMP: pid 1132465 tid 1132465 thread 0 bound to OS proc set {243}
OMP: pid 1132469 tid 1132469 thread 0 bound to OS proc set {244}
OMP: pid 1132502 tid 1132502 thread 0 bound to OS proc set {246}
OMP: pid 1132491 tid 1132491 thread 0 bound to OS proc set {248}
OMP: pid 1132548 tid 1132548 thread 0 bound to OS proc set {250}
OMP: pid 1132552 tid 1132552 thread 0 bound to OS proc set {251}
OMP: pid 1132551 tid 1132551 thread 0 bound to OS proc set {252}
OMP: pid 1132556 tid 1132556 thread 0 bound to OS proc set {254}
Per MPI rank memory allocation (min/avg/max) = 1154 | 1194 | 1241 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.666727 on 240 procs for 10 steps with 32768000 atoms
Performance: 6.479 ns/day, 3.704 hours/ns, 14.999 timesteps/s, 491.476 Matom-step/s
98.9% CPU use with 240 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4537 | 0.46233 | 0.47428 | 0.6 | 69.34
Neigh | 0.029213 | 0.030947 | 0.033113 | 0.4 | 4.64
Comm | 0.063219 | 0.073644 | 0.092033 | 1.9 | 11.05
Output | 0.0013639 | 0.0026197 | 0.004288 | 1.5 | 0.39
Modify | 0.064216 | 0.076616 | 0.084942 | 1.8 | 11.49
Other | | 0.02057 | | | 3.08
Nlocal: 136533 ave 137088 max 135600 min
Histogram: 78 2 0 0 0 0 0 0 52 108
Nghost: 48442.9 ave 48757 max 48222 min
Histogram: 11 46 63 32 7 5 14 36 17 9
Neighs: 5.13936e+06 ave 5.17243e+06 max 5.09245e+06 min
Histogram: 17 28 19 16 0 7 27 59 35 32
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1154 | 1194 | 1241 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68645 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84597 -1.1257917e+08 0 -1.0919981e+08 51536.934
500 797.7245 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.153
Loop time of 35.0214 on 240 procs for 500 steps with 32768000 atoms
Performance: 6.168 ns/day, 3.891 hours/ns, 14.277 timesteps/s, 467.828 Matom-step/s
99.6% CPU use with 240 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.098 | 23.358 | 23.645 | 2.2 | 66.70
Neigh | 2.5701 | 2.6446 | 2.7488 | 1.5 | 7.55
Comm | 3.7647 | 4.042 | 4.7721 | 7.5 | 11.54
Output | 0.019539 | 0.024912 | 0.035366 | 2.1 | 0.07
Modify | 3.148 | 4.0189 | 4.3651 | 9.8 | 11.48
Other | | 0.9334 | | | 2.67
Nlocal: 136533 ave 137378 max 135210 min
Histogram: 9 25 32 13 1 0 15 58 65 22
Nghost: 48368.3 ave 49131 max 47804 min
Histogram: 6 13 33 58 59 41 17 6 4 3
Neighs: 5.15374e+06 ave 5.19489e+06 max 5.09688e+06 min
Histogram: 7 20 26 18 10 10 40 65 33 11
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747092
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:36
Info: 106/240 lprof instances finished
Info: 112/240 lprof instances finished
Info: 117/240 lprof instances finished
Info: 126/240 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9
To display your profiling results:
#################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_9 #
#################################################################################################################################################################################################################
* Info: Detected 256 Lprof instances in ortce-gnrap3.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.15 Build 20250213 (id: d233448)
[0] MPI startup(): Copyright (C) 2003-2025 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): libfabric version: 1.21.0-impi
[0] MPI startup(): libfabric provider: tcp
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1_x1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp_1.dat" not found
[0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi_tcp.dat" not found
[0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.15/opt/mpi/etc/tuning_gnr_shm-ofi.dat"
[0] MPI startup(): Number of NICs: 1
[0] MPI startup(): ===== NIC pinning on ortce-gnrap3 =====
[0] MPI startup(): Rank Thread id Pin nic
[0] MPI startup(): 0 0 eno1
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[0] MPI startup(): 184 0 eno1
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[0] MPI startup(): 186 0 eno1
[0] MPI startup(): 187 0 eno1
[0] MPI startup(): 188 0 eno1
[0] MPI startup(): 189 0 eno1
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[0] MPI startup(): 193 0 eno1
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[0] MPI startup(): 195 0 eno1
[0] MPI startup(): 196 0 eno1
[0] MPI startup(): 197 0 eno1
[0] MPI startup(): 198 0 eno1
[0] MPI startup(): 199 0 eno1
[0] MPI startup(): 200 0 eno1
[0] MPI startup(): 201 0 eno1
[0] MPI startup(): 202 0 eno1
[0] MPI startup(): 203 0 eno1
[0] MPI startup(): 204 0 eno1
[0] MPI startup(): 205 0 eno1
[0] MPI startup(): 206 0 eno1
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[0] MPI startup(): 217 0 eno1
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[0] MPI startup(): 224 0 eno1
[0] MPI startup(): 225 0 eno1
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[0] MPI startup(): 227 0 eno1
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[0] MPI startup(): 254 0 eno1
[0] MPI startup(): 255 0 eno1
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 1140226 ortce-gnrap3 {0,256}
[0] MPI startup(): 1 1140224 ortce-gnrap3 {1,257}
[0] MPI startup(): 2 1140158 ortce-gnrap3 {2,258}
[0] MPI startup(): 3 1140111 ortce-gnrap3 {3,259}
[0] MPI startup(): 4 1140233 ortce-gnrap3 {4,260}
[0] MPI startup(): 5 1140217 ortce-gnrap3 {5,261}
[0] MPI startup(): 6 1140208 ortce-gnrap3 {6,262}
[0] MPI startup(): 7 1140138 ortce-gnrap3 {7,263}
[0] MPI startup(): 8 1140600 ortce-gnrap3 {8,264}
[0] MPI startup(): 9 1140116 ortce-gnrap3 {9,265}
[0] MPI startup(): 10 1140277 ortce-gnrap3 {10,266}
[0] MPI startup(): 11 1140122 ortce-gnrap3 {11,267}
[0] MPI startup(): 12 1140104 ortce-gnrap3 {12,268}
[0] MPI startup(): 13 1140289 ortce-gnrap3 {13,269}
[0] MPI startup(): 14 1140231 ortce-gnrap3 {14,270}
[0] MPI startup(): 15 1140121 ortce-gnrap3 {15,271}
[0] MPI startup(): 16 1140259 ortce-gnrap3 {16,272}
[0] MPI startup(): 17 1140252 ortce-gnrap3 {17,273}
[0] MPI startup(): 18 1140286 ortce-gnrap3 {18,274}
[0] MPI startup(): 19 1140248 ortce-gnrap3 {19,275}
[0] MPI startup(): 20 1140113 ortce-gnrap3 {20,276}
[0] MPI startup(): 21 1140221 ortce-gnrap3 {21,277}
[0] MPI startup(): 22 1140206 ortce-gnrap3 {22,278}
[0] MPI startup(): 23 1140137 ortce-gnrap3 {23,279}
[0] MPI startup(): 24 1140175 ortce-gnrap3 {24,280}
[0] MPI startup(): 25 1140100 ortce-gnrap3 {25,281}
[0] MPI startup(): 26 1140263 ortce-gnrap3 {26,282}
[0] MPI startup(): 27 1140275 ortce-gnrap3 {27,283}
[0] MPI startup(): 28 1140166 ortce-gnrap3 {28,284}
[0] MPI startup(): 29 1140288 ortce-gnrap3 {29,285}
[0] MPI startup(): 30 1140285 ortce-gnrap3 {30,286}
[0] MPI startup(): 31 1140284 ortce-gnrap3 {31,287}
[0] MPI startup(): 32 1140287 ortce-gnrap3 {32,288}
[0] MPI startup(): 33 1140291 ortce-gnrap3 {33,289}
[0] MPI startup(): 34 1140210 ortce-gnrap3 {34,290}
[0] MPI startup(): 35 1140110 ortce-gnrap3 {35,291}
[0] MPI startup(): 36 1140199 ortce-gnrap3 {36,292}
[0] MPI startup(): 37 1140292 ortce-gnrap3 {37,293}
[0] MPI startup(): 38 1140205 ortce-gnrap3 {38,294}
[0] MPI startup(): 39 1140200 ortce-gnrap3 {39,295}
[0] MPI startup(): 40 1140140 ortce-gnrap3 {40,296}
[0] MPI startup(): 41 1140169 ortce-gnrap3 {41,297}
[0] MPI startup(): 42 1140225 ortce-gnrap3 {42,298}
[0] MPI startup(): 43 1140382 ortce-gnrap3 {43,299}
[0] MPI startup(): 44 1140129 ortce-gnrap3 {44,300}
[0] MPI startup(): 45 1140229 ortce-gnrap3 {45,301}
[0] MPI startup(): 46 1140349 ortce-gnrap3 {46,302}
[0] MPI startup(): 47 1140246 ortce-gnrap3 {47,303}
[0] MPI startup(): 48 1140335 ortce-gnrap3 {48,304}
[0] MPI startup(): 49 1140290 ortce-gnrap3 {49,305}
[0] MPI startup(): 50 1140384 ortce-gnrap3 {50,306}
[0] MPI startup(): 51 1140377 ortce-gnrap3 {51,307}
[0] MPI startup(): 52 1140385 ortce-gnrap3 {52,308}
[0] MPI startup(): 53 1140390 ortce-gnrap3 {53,309}
[0] MPI startup(): 54 1140128 ortce-gnrap3 {54,310}
[0] MPI startup(): 55 1140253 ortce-gnrap3 {55,311}
[0] MPI startup(): 56 1140376 ortce-gnrap3 {56,312}
[0] MPI startup(): 57 1140383 ortce-gnrap3 {57,313}
[0] MPI startup(): 58 1140344 ortce-gnrap3 {58,314}
[0] MPI startup(): 59 1140188 ortce-gnrap3 {59,315}
[0] MPI startup(): 60 1140219 ortce-gnrap3 {60,316}
[0] MPI startup(): 61 1140350 ortce-gnrap3 {61,317}
[0] MPI startup(): 62 1140387 ortce-gnrap3 {62,318}
[0] MPI startup(): 63 1140342 ortce-gnrap3 {63,319}
[0] MPI startup(): 64 1140333 ortce-gnrap3 {64,320}
[0] MPI startup(): 65 1140178 ortce-gnrap3 {65,321}
[0] MPI startup(): 66 1140168 ortce-gnrap3 {66,322}
[0] MPI startup(): 67 1140381 ortce-gnrap3 {67,323}
[0] MPI startup(): 68 1140308 ortce-gnrap3 {68,324}
[0] MPI startup(): 69 1140282 ortce-gnrap3 {69,325}
[0] MPI startup(): 70 1140245 ortce-gnrap3 {70,326}
[0] MPI startup(): 71 1140332 ortce-gnrap3 {71,327}
[0] MPI startup(): 72 1140313 ortce-gnrap3 {72,328}
[0] MPI startup(): 73 1140386 ortce-gnrap3 {73,329}
[0] MPI startup(): 74 1140330 ortce-gnrap3 {74,330}
[0] MPI startup(): 75 1140174 ortce-gnrap3 {75,331}
[0] MPI startup(): 76 1140183 ortce-gnrap3 {76,332}
[0] MPI startup(): 77 1140124 ortce-gnrap3 {77,333}
[0] MPI startup(): 78 1140211 ortce-gnrap3 {78,334}
[0] MPI startup(): 79 1140101 ortce-gnrap3 {79,335}
[0] MPI startup(): 80 1140374 ortce-gnrap3 {80,336}
[0] MPI startup(): 81 1140102 ortce-gnrap3 {81,337}
[0] MPI startup(): 82 1140331 ortce-gnrap3 {82,338}
[0] MPI startup(): 83 1140343 ortce-gnrap3 {83,339}
[0] MPI startup(): 84 1140341 ortce-gnrap3 {84,340}
[0] MPI startup(): 85 1140380 ortce-gnrap3 {85,341}
[0] MPI startup(): 86 1140223 ortce-gnrap3 {86,342}
[0] MPI startup(): 87 1140130 ortce-gnrap3 {87,343}
[0] MPI startup(): 88 1140202 ortce-gnrap3 {88,344}
[0] MPI startup(): 89 1140173 ortce-gnrap3 {89,345}
[0] MPI startup(): 90 1140238 ortce-gnrap3 {90,346}
[0] MPI startup(): 91 1140098 ortce-gnrap3 {91,347}
[0] MPI startup(): 92 1140089 ortce-gnrap3 {92,348}
[0] MPI startup(): 93 1140215 ortce-gnrap3 {93,349}
[0] MPI startup(): 94 1140179 ortce-gnrap3 {94,350}
[0] MPI startup(): 95 1140192 ortce-gnrap3 {95,351}
[0] MPI startup(): 96 1140220 ortce-gnrap3 {96,352}
[0] MPI startup(): 97 1140118 ortce-gnrap3 {97,353}
[0] MPI startup(): 98 1140227 ortce-gnrap3 {98,354}
[0] MPI startup(): 99 1140094 ortce-gnrap3 {99,355}
[0] MPI startup(): 100 1140222 ortce-gnrap3 {100,356}
[0] MPI startup(): 101 1140213 ortce-gnrap3 {101,357}
[0] MPI startup(): 102 1140105 ortce-gnrap3 {102,358}
[0] MPI startup(): 103 1140230 ortce-gnrap3 {103,359}
[0] MPI startup(): 104 1140240 ortce-gnrap3 {104,360}
[0] MPI startup(): 105 1140232 ortce-gnrap3 {105,361}
[0] MPI startup(): 106 1140237 ortce-gnrap3 {106,362}
[0] MPI startup(): 107 1140103 ortce-gnrap3 {107,363}
[0] MPI startup(): 108 1140239 ortce-gnrap3 {108,364}
[0] MPI startup(): 109 1140075 ortce-gnrap3 {109,365}
[0] MPI startup(): 110 1140107 ortce-gnrap3 {110,366}
[0] MPI startup(): 111 1140218 ortce-gnrap3 {111,367}
[0] MPI startup(): 112 1140216 ortce-gnrap3 {112,368}
[0] MPI startup(): 113 1140212 ortce-gnrap3 {113,369}
[0] MPI startup(): 114 1140241 ortce-gnrap3 {114,370}
[0] MPI startup(): 115 1140093 ortce-gnrap3 {115,371}
[0] MPI startup(): 116 1140209 ortce-gnrap3 {116,372}
[0] MPI startup(): 117 1140091 ortce-gnrap3 {117,373}
[0] MPI startup(): 118 1140236 ortce-gnrap3 {118,374}
[0] MPI startup(): 119 1140150 ortce-gnrap3 {119,375}
[0] MPI startup(): 120 1140095 ortce-gnrap3 {120,376}
[0] MPI startup(): 121 1140142 ortce-gnrap3 {121,377}
[0] MPI startup(): 122 1140159 ortce-gnrap3 {122,378}
[0] MPI startup(): 123 1140165 ortce-gnrap3 {123,379}
[0] MPI startup(): 124 1140191 ortce-gnrap3 {124,380}
[0] MPI startup(): 125 1140145 ortce-gnrap3 {125,381}
[0] MPI startup(): 126 1140194 ortce-gnrap3 {126,382}
[0] MPI startup(): 127 1140186 ortce-gnrap3 {127,383}
[0] MPI startup(): 128 1140251 ortce-gnrap3 {128,384}
[0] MPI startup(): 129 1140265 ortce-gnrap3 {129,385}
[0] MPI startup(): 130 1140079 ortce-gnrap3 {130,386}
[0] MPI startup(): 131 1140097 ortce-gnrap3 {131,387}
[0] MPI startup(): 132 1140204 ortce-gnrap3 {132,388}
[0] MPI startup(): 133 1140256 ortce-gnrap3 {133,389}
[0] MPI startup(): 134 1140278 ortce-gnrap3 {134,390}
[0] MPI startup(): 135 1140109 ortce-gnrap3 {135,391}
[0] MPI startup(): 136 1140250 ortce-gnrap3 {136,392}
[0] MPI startup(): 137 1140184 ortce-gnrap3 {137,393}
[0] MPI startup(): 138 1140242 ortce-gnrap3 {138,394}
[0] MPI startup(): 139 1140260 ortce-gnrap3 {139,395}
[0] MPI startup(): 140 1140257 ortce-gnrap3 {140,396}
[0] MPI startup(): 141 1140234 ortce-gnrap3 {141,397}
[0] MPI startup(): 142 1140249 ortce-gnrap3 {142,398}
[0] MPI startup(): 143 1140255 ortce-gnrap3 {143,399}
[0] MPI startup(): 144 1140261 ortce-gnrap3 {144,400}
[0] MPI startup(): 145 1140262 ortce-gnrap3 {145,401}
[0] MPI startup(): 146 1140270 ortce-gnrap3 {146,402}
[0] MPI startup(): 147 1140301 ortce-gnrap3 {147,403}
[0] MPI startup(): 148 1140280 ortce-gnrap3 {148,404}
[0] MPI startup(): 149 1140271 ortce-gnrap3 {149,405}
[0] MPI startup(): 150 1140268 ortce-gnrap3 {150,406}
[0] MPI startup(): 151 1140279 ortce-gnrap3 {151,407}
[0] MPI startup(): 152 1140293 ortce-gnrap3 {152,408}
[0] MPI startup(): 153 1140303 ortce-gnrap3 {153,409}
[0] MPI startup(): 154 1140283 ortce-gnrap3 {154,410}
[0] MPI startup(): 155 1140311 ortce-gnrap3 {155,411}
[0] MPI startup(): 156 1140080 ortce-gnrap3 {156,412}
[0] MPI startup(): 157 1140304 ortce-gnrap3 {157,413}
[0] MPI startup(): 158 1140082 ortce-gnrap3 {158,414}
[0] MPI startup(): 159 1140312 ortce-gnrap3 {159,415}
[0] MPI startup(): 160 1140084 ortce-gnrap3 {160,416}
[0] MPI startup(): 161 1140315 ortce-gnrap3 {161,417}
[0] MPI startup(): 162 1140119 ortce-gnrap3 {162,418}
[0] MPI startup(): 163 1140309 ortce-gnrap3 {163,419}
[0] MPI startup(): 164 1140092 ortce-gnrap3 {164,420}
[0] MPI startup(): 165 1140125 ortce-gnrap3 {165,421}
[0] MPI startup(): 166 1140148 ortce-gnrap3 {166,422}
[0] MPI startup(): 167 1140127 ortce-gnrap3 {167,423}
[0] MPI startup(): 168 1140197 ortce-gnrap3 {168,424}
[0] MPI startup(): 169 1140123 ortce-gnrap3 {169,425}
[0] MPI startup(): 170 1140177 ortce-gnrap3 {170,426}
[0] MPI startup(): 171 1140160 ortce-gnrap3 {171,427}
[0] MPI startup(): 172 1140161 ortce-gnrap3 {172,428}
[0] MPI startup(): 173 1140323 ortce-gnrap3 {173,429}
[0] MPI startup(): 174 1140327 ortce-gnrap3 {174,430}
[0] MPI startup(): 175 1140276 ortce-gnrap3 {175,431}
[0] MPI startup(): 176 1140355 ortce-gnrap3 {176,432}
[0] MPI startup(): 177 1140326 ortce-gnrap3 {177,433}
[0] MPI startup(): 178 1140356 ortce-gnrap3 {178,434}
[0] MPI startup(): 179 1140081 ortce-gnrap3 {179,435}
[0] MPI startup(): 180 1140358 ortce-gnrap3 {180,436}
[0] MPI startup(): 181 1140364 ortce-gnrap3 {181,437}
[0] MPI startup(): 182 1140076 ortce-gnrap3 {182,438}
[0] MPI startup(): 183 1140366 ortce-gnrap3 {183,439}
[0] MPI startup(): 184 1140090 ortce-gnrap3 {184,440}
[0] MPI startup(): 185 1140243 ortce-gnrap3 {185,441}
[0] MPI startup(): 186 1140096 ortce-gnrap3 {186,442}
[0] MPI startup(): 187 1140325 ortce-gnrap3 {187,443}
[0] MPI startup(): 188 1140329 ortce-gnrap3 {188,444}
[0] MPI startup(): 189 1140294 ortce-gnrap3 {189,445}
[0] MPI startup(): 190 1140324 ortce-gnrap3 {190,446}
[0] MPI startup(): 191 1140359 ortce-gnrap3 {191,447}
[0] MPI startup(): 192 1140153 ortce-gnrap3 {192,448}
[0] MPI startup(): 193 1140351 ortce-gnrap3 {193,449}
[0] MPI startup(): 194 1140361 ortce-gnrap3 {194,450}
[0] MPI startup(): 195 1140353 ortce-gnrap3 {195,451}
[0] MPI startup(): 196 1140368 ortce-gnrap3 {196,452}
[0] MPI startup(): 197 1140360 ortce-gnrap3 {197,453}
[0] MPI startup(): 198 1140362 ortce-gnrap3 {198,454}
[0] MPI startup(): 199 1140181 ortce-gnrap3 {199,455}
[0] MPI startup(): 200 1140373 ortce-gnrap3 {200,456}
[0] MPI startup(): 201 1140372 ortce-gnrap3 {201,457}
[0] MPI startup(): 202 1140367 ortce-gnrap3 {202,458}
[0] MPI startup(): 203 1140371 ortce-gnrap3 {203,459}
[0] MPI startup(): 204 1140369 ortce-gnrap3 {204,460}
[0] MPI startup(): 205 1140389 ortce-gnrap3 {205,461}
[0] MPI startup(): 206 1140363 ortce-gnrap3 {206,462}
[0] MPI startup(): 207 1140375 ortce-gnrap3 {207,463}
[0] MPI startup(): 208 1140378 ortce-gnrap3 {208,464}
[0] MPI startup(): 209 1140388 ortce-gnrap3 {209,465}
[0] MPI startup(): 210 1140143 ortce-gnrap3 {210,466}
[0] MPI startup(): 211 1140077 ortce-gnrap3 {211,467}
[0] MPI startup(): 212 1140085 ortce-gnrap3 {212,468}
[0] MPI startup(): 213 1140115 ortce-gnrap3 {213,469}
[0] MPI startup(): 214 1140086 ortce-gnrap3 {214,470}
[0] MPI startup(): 215 1140134 ortce-gnrap3 {215,471}
[0] MPI startup(): 216 1140146 ortce-gnrap3 {216,472}
[0] MPI startup(): 217 1140187 ortce-gnrap3 {217,473}
[0] MPI startup(): 218 1140272 ortce-gnrap3 {218,474}
[0] MPI startup(): 219 1140269 ortce-gnrap3 {219,475}
[0] MPI startup(): 220 1140281 ortce-gnrap3 {220,476}
[0] MPI startup(): 221 1140196 ortce-gnrap3 {221,477}
[0] MPI startup(): 222 1140298 ortce-gnrap3 {222,478}
[0] MPI startup(): 223 1140155 ortce-gnrap3 {223,479}
[0] MPI startup(): 224 1140310 ortce-gnrap3 {224,480}
[0] MPI startup(): 225 1140307 ortce-gnrap3 {225,481}
[0] MPI startup(): 226 1140314 ortce-gnrap3 {226,482}
[0] MPI startup(): 227 1140346 ortce-gnrap3 {227,483}
[0] MPI startup(): 228 1140347 ortce-gnrap3 {228,484}
[0] MPI startup(): 229 1140345 ortce-gnrap3 {229,485}
[0] MPI startup(): 230 1140099 ortce-gnrap3 {230,486}
[0] MPI startup(): 231 1140156 ortce-gnrap3 {231,487}
[0] MPI startup(): 232 1140083 ortce-gnrap3 {232,488}
[0] MPI startup(): 233 1140088 ortce-gnrap3 {233,489}
[0] MPI startup(): 234 1140348 ortce-gnrap3 {234,490}
[0] MPI startup(): 235 1140316 ortce-gnrap3 {235,491}
[0] MPI startup(): 236 1140078 ortce-gnrap3 {236,492}
[0] MPI startup(): 237 1140267 ortce-gnrap3 {237,493}
[0] MPI startup(): 238 1140273 ortce-gnrap3 {238,494}
[0] MPI startup(): 239 1140266 ortce-gnrap3 {239,495}
[0] MPI startup(): 240 1140152 ortce-gnrap3 {240,496}
[0] MPI startup(): 241 1140296 ortce-gnrap3 {241,497}
[0] MPI startup(): 242 1140176 ortce-gnrap3 {242,498}
[0] MPI startup(): 243 1140302 ortce-gnrap3 {243,499}
[0] MPI startup(): 244 1140299 ortce-gnrap3 {244,500}
[0] MPI startup(): 245 1140318 ortce-gnrap3 {245,501}
[0] MPI startup(): 246 1140338 ortce-gnrap3 {246,502}
[0] MPI startup(): 247 1140171 ortce-gnrap3 {247,503}
[0] MPI startup(): 248 1140305 ortce-gnrap3 {248,504}
[0] MPI startup(): 249 1140295 ortce-gnrap3 {249,505}
[0] MPI startup(): 250 1140320 ortce-gnrap3 {250,506}
[0] MPI startup(): 251 1140321 ortce-gnrap3 {251,507}
[0] MPI startup(): 252 1140339 ortce-gnrap3 {252,508}
[0] MPI startup(): 253 1140337 ortce-gnrap3 {253,509}
[0] MPI startup(): 254 1140322 ortce-gnrap3 {254,510}
[0] MPI startup(): 255 1140317 ortce-gnrap3 {255,511}
LAMMPS (2 Apr 2025)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
8 by 4 by 8 MPI processor grid
Created 32768000 atoms
using lattice units in orthogonal box = (0 0 0) to (1156.8 578.4 578.4)
create_atoms CPU = 0.026 seconds
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975, bins = 389 195 195
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/intel, perpetual
attributes: half, newton on, intel
pair build: half/bin/newton/intel
stencil: half/bin/3d/intel
bin: intel
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.005
OMP: pid 1140192 tid 1140192 thread 0 bound to OS proc set {95}
OMP: pid 1140092 tid 1140092 thread 0 bound to OS proc set {164}
OMP: pid 1140098 tid 1140098 thread 0 bound to OS proc set {91}
OMP: pid 1140176 tid 1140176 thread 0 bound to OS proc set {242}
OMP: pid 1140289 tid 1140289 thread 0 bound to OS proc set {13}
OMP: pid 1140138 tid 1140138 thread 0 bound to OS proc set {7}
OMP: pid 1140175 tid 1140175 thread 0 bound to OS proc set {24}
OMP: pid 1140287 tid 1140287 thread 0 bound to OS proc set {32}
OMP: pid 1140199 tid 1140199 thread 0 bound to OS proc set {36}
OMP: pid 1140140 tid 1140140 thread 0 bound to OS proc set {40}
OMP: pid 1140253 tid 1140253 thread 0 bound to OS proc set {55}
OMP: pid 1140332 tid 1140332 thread 0 bound to OS proc set {71}
OMP: pid 1140091 tid 1140091 thread 0 bound to OS proc set {117}
OMP: pid 1140161 tid 1140161 thread 0 bound to OS proc set {172}
OMP: pid 1140088 tid 1140088 thread 0 bound to OS proc set {233}
OMP: pid 1140101 tid 1140101 thread 0 bound to OS proc set {79}
OMP: pid 1140191 tid 1140191 thread 0 bound to OS proc set {124}
OMP: pid 1140242 tid 1140242 thread 0 bound to OS proc set {138}
OMP: pid 1140270 tid 1140270 thread 0 bound to OS proc set {146}
OMP: pid 1140360 tid 1140360 thread 0 bound to OS proc set {197}
OMP: pid 1140389 tid 1140389 thread 0 bound to OS proc set {205}
OMP: pid 1140269 tid 1140269 thread 0 bound to OS proc set {219}
OMP: pid 1140305 tid 1140305 thread 0 bound to OS proc set {248}
OMP: pid 1140286 tid 1140286 thread 0 bound to OS proc set {18}
OMP: pid 1140263 tid 1140263 thread 0 bound to OS proc set {26}
OMP: pid 1140166 tid 1140166 thread 0 bound to OS proc set {28}
OMP: pid 1140129 tid 1140129 thread 0 bound to OS proc set {44}
OMP: pid 1140383 tid 1140383 thread 0 bound to OS proc set {57}
OMP: pid 1140344 tid 1140344 thread 0 bound to OS proc set {58}
OMP: pid 1140331 tid 1140331 thread 0 bound to OS proc set {82}
OMP: pid 1140380 tid 1140380 thread 0 bound to OS proc set {85}
OMP: pid 1140222 tid 1140222 thread 0 bound to OS proc set {100}
OMP: pid 1140075 tid 1140075 thread 0 bound to OS proc set {109}
OMP: pid 1140107 tid 1140107 thread 0 bound to OS proc set {110}
OMP: pid 1140165 tid 1140165 thread 0 bound to OS proc set {123}
OMP: pid 1140265 tid 1140265 thread 0 bound to OS proc set {129}
OMP: pid 1140278 tid 1140278 thread 0 bound to OS proc set {134}
OMP: pid 1140184 tid 1140184 thread 0 bound to OS proc set {137}
OMP: pid 1140271 tid 1140271 thread 0 bound to OS proc set {149}
OMP: pid 1140311 tid 1140311 thread 0 bound to OS proc set {155}
OMP: pid 1140082 tid 1140082 thread 0 bound to OS proc set {158}
OMP: pid 1140326 tid 1140326 thread 0 bound to OS proc set {177}
OMP: pid 1140243 tid 1140243 thread 0 bound to OS proc set {185}
OMP: pid 1140373 tid 1140373 thread 0 bound to OS proc set {200}
OMP: pid 1140143 tid 1140143 thread 0 bound to OS proc set {210}
OMP: pid 1140134 tid 1140134 thread 0 bound to OS proc set {215}
OMP: pid 1140281 tid 1140281 thread 0 bound to OS proc set {220}
OMP: pid 1140298 tid 1140298 thread 0 bound to OS proc set {222}
OMP: pid 1140083 tid 1140083 thread 0 bound to OS proc set {232}
OMP: pid 1140078 tid 1140078 thread 0 bound to OS proc set {236}
OMP: pid 1140217 tid 1140217 thread 0 bound to OS proc set {5}
OMP: pid 1140113 tid 1140113 thread 0 bound to OS proc set {20}
OMP: pid 1140275 tid 1140275 thread 0 bound to OS proc set {27}
OMP: pid 1140229 tid 1140229 thread 0 bound to OS proc set {45}
OMP: pid 1140387 tid 1140387 thread 0 bound to OS proc set {62}
OMP: pid 1140386 tid 1140386 thread 0 bound to OS proc set {73}
OMP: pid 1140130 tid 1140130 thread 0 bound to OS proc set {87}
OMP: pid 1140202 tid 1140202 thread 0 bound to OS proc set {88}
OMP: pid 1140173 tid 1140173 thread 0 bound to OS proc set {89}
OMP: pid 1140089 tid 1140089 thread 0 bound to OS proc set {92}
OMP: pid 1140227 tid 1140227 thread 0 bound to OS proc set {98}
OMP: pid 1140095 tid 1140095 thread 0 bound to OS proc set {120}
OMP: pid 1140159 tid 1140159 thread 0 bound to OS proc set {122}
OMP: pid 1140145 tid 1140145 thread 0 bound to OS proc set {125}
OMP: pid 1140186 tid 1140186 thread 0 bound to OS proc set {127}
OMP: pid 1140204 tid 1140204 thread 0 bound to OS proc set {132}
OMP: pid 1140256 tid 1140256 thread 0 bound to OS proc set {133}
OMP: pid 1140257 tid 1140257 thread 0 bound to OS proc set {140}
OMP: pid 1140234 tid 1140234 thread 0 bound to OS proc set {141}
OMP: pid 1140261 tid 1140261 thread 0 bound to OS proc set {144}
OMP: pid 1140280 tid 1140280 thread 0 bound to OS proc set {148}
OMP: pid 1140303 tid 1140303 thread 0 bound to OS proc set {153}
OMP: pid 1140080 tid 1140080 thread 0 bound to OS proc set {156}
OMP: pid 1140084 tid 1140084 thread 0 bound to OS proc set {160}
OMP: pid 1140315 tid 1140315 thread 0 bound to OS proc set {161}
OMP: pid 1140309 tid 1140309 thread 0 bound to OS proc set {163}
OMP: pid 1140125 tid 1140125 thread 0 bound to OS proc set {165}
OMP: pid 1140123 tid 1140123 thread 0 bound to OS proc set {169}
OMP: pid 1140323 tid 1140323 thread 0 bound to OS proc set {173}
OMP: pid 1140327 tid 1140327 thread 0 bound to OS proc set {174}
OMP: pid 1140356 tid 1140356 thread 0 bound to OS proc set {178}
OMP: pid 1140081 tid 1140081 thread 0 bound to OS proc set {179}
OMP: pid 1140076 tid 1140076 thread 0 bound to OS proc set {182}
OMP: pid 1140096 tid 1140096 thread 0 bound to OS proc set {186}
OMP: pid 1140359 tid 1140359 thread 0 bound to OS proc set {191}
OMP: pid 1140371 tid 1140371 thread 0 bound to OS proc set {203}
OMP: pid 1140363 tid 1140363 thread 0 bound to OS proc set {206}
OMP: pid 1140077 tid 1140077 thread 0 bound to OS proc set {211}
OMP: pid 1140146 tid 1140146 thread 0 bound to OS proc set {216}
OMP: pid 1140307 tid 1140307 thread 0 bound to OS proc set {225}
OMP: pid 1140316 tid 1140316 thread 0 bound to OS proc set {235}
OMP: pid 1140318 tid 1140318 thread 0 bound to OS proc set {245}
OMP: pid 1140171 tid 1140171 thread 0 bound to OS proc set {247}
OMP: pid 1140322 tid 1140322 thread 0 bound to OS proc set {254}
OMP: pid 1140317 tid 1140317 thread 0 bound to OS proc set {255}
OMP: pid 1140226 tid 1140226 thread 0 bound to OS proc set {0}
OMP: pid 1140224 tid 1140224 thread 0 bound to OS proc set {1}
OMP: pid 1140158 tid 1140158 thread 0 bound to OS proc set {2}
OMP: pid 1140111 tid 1140111 thread 0 bound to OS proc set {3}
OMP: pid 1140233 tid 1140233 thread 0 bound to OS proc set {4}
OMP: pid 1140208 tid 1140208 thread 0 bound to OS proc set {6}
OMP: pid 1140600 tid 1140600 thread 0 bound to OS proc set {8}
OMP: pid 1140116 tid 1140116 thread 0 bound to OS proc set {9}
OMP: pid 1140277 tid 1140277 thread 0 bound to OS proc set {10}
OMP: pid 1140122 tid 1140122 thread 0 bound to OS proc set {11}
OMP: pid 1140104 tid 1140104 thread 0 bound to OS proc set {12}
OMP: pid 1140231 tid 1140231 thread 0 bound to OS proc set {14}
OMP: pid 1140121 tid 1140121 thread 0 bound to OS proc set {15}
OMP: pid 1140259 tid 1140259 thread 0 bound to OS proc set {16}
OMP: pid 1140252 tid 1140252 thread 0 bound to OS proc set {17}
OMP: pid 1140248 tid 1140248 thread 0 bound to OS proc set {19}
OMP: pid 1140221 tid 1140221 thread 0 bound to OS proc set {21}
OMP: pid 1140206 tid 1140206 thread 0 bound to OS proc set {22}
OMP: pid 1140137 tid 1140137 thread 0 bound to OS proc set {23}
OMP: pid 1140100 tid 1140100 thread 0 bound to OS proc set {25}
OMP: pid 1140288 tid 1140288 thread 0 bound to OS proc set {29}
OMP: pid 1140285 tid 1140285 thread 0 bound to OS proc set {30}
OMP: pid 1140284 tid 1140284 thread 0 bound to OS proc set {31}
OMP: pid 1140291 tid 1140291 thread 0 bound to OS proc set {33}
OMP: pid 1140210 tid 1140210 thread 0 bound to OS proc set {34}
OMP: pid 1140110 tid 1140110 thread 0 bound to OS proc set {35}
OMP: pid 1140292 tid 1140292 thread 0 bound to OS proc set {37}
OMP: pid 1140205 tid 1140205 thread 0 bound to OS proc set {38}
OMP: pid 1140200 tid 1140200 thread 0 bound to OS proc set {39}
OMP: pid 1140169 tid 1140169 thread 0 bound to OS proc set {41}
OMP: pid 1140225 tid 1140225 thread 0 bound to OS proc set {42}
OMP: pid 1140382 tid 1140382 thread 0 bound to OS proc set {43}
OMP: pid 1140349 tid 1140349 thread 0 bound to OS proc set {46}
OMP: pid 1140246 tid 1140246 thread 0 bound to OS proc set {47}
OMP: pid 1140335 tid 1140335 thread 0 bound to OS proc set {48}
OMP: pid 1140290 tid 1140290 thread 0 bound to OS proc set {49}
OMP: pid 1140384 tid 1140384 thread 0 bound to OS proc set {50}
OMP: pid 1140377 tid 1140377 thread 0 bound to OS proc set {51}
OMP: pid 1140385 tid 1140385 thread 0 bound to OS proc set {52}
OMP: pid 1140390 tid 1140390 thread 0 bound to OS proc set {53}
OMP: pid 1140128 tid 1140128 thread 0 bound to OS proc set {54}
OMP: pid 1140376 tid 1140376 thread 0 bound to OS proc set {56}
OMP: pid 1140188 tid 1140188 thread 0 bound to OS proc set {59}
OMP: pid 1140219 tid 1140219 thread 0 bound to OS proc set {60}
OMP: pid 1140350 tid 1140350 thread 0 bound to OS proc set {61}
OMP: pid 1140342 tid 1140342 thread 0 bound to OS proc set {63}
OMP: pid 1140333 tid 1140333 thread 0 bound to OS proc set {64}
OMP: pid 1140178 tid 1140178 thread 0 bound to OS proc set {65}
OMP: pid 1140168 tid 1140168 thread 0 bound to OS proc set {66}
OMP: pid 1140381 tid 1140381 thread 0 bound to OS proc set {67}
OMP: pid 1140308 tid 1140308 thread 0 bound to OS proc set {68}
OMP: pid 1140282 tid 1140282 thread 0 bound to OS proc set {69}
OMP: pid 1140245 tid 1140245 thread 0 bound to OS proc set {70}
OMP: pid 1140313 tid 1140313 thread 0 bound to OS proc set {72}
OMP: pid 1140330 tid 1140330 thread 0 bound to OS proc set {74}
OMP: pid 1140174 tid 1140174 thread 0 bound to OS proc set {75}
OMP: pid 1140183 tid 1140183 thread 0 bound to OS proc set {76}
OMP: pid 1140124 tid 1140124 thread 0 bound to OS proc set {77}
OMP: pid 1140211 tid 1140211 thread 0 bound to OS proc set {78}
OMP: pid 1140374 tid 1140374 thread 0 bound to OS proc set {80}
OMP: pid 1140102 tid 1140102 thread 0 bound to OS proc set {81}
OMP: pid 1140343 tid 1140343 thread 0 bound to OS proc set {83}
OMP: pid 1140341 tid 1140341 thread 0 bound to OS proc set {84}
OMP: pid 1140223 tid 1140223 thread 0 bound to OS proc set {86}
OMP: pid 1140238 tid 1140238 thread 0 bound to OS proc set {90}
OMP: pid 1140215 tid 1140215 thread 0 bound to OS proc set {93}
OMP: pid 1140179 tid 1140179 thread 0 bound to OS proc set {94}
OMP: pid 1140220 tid 1140220 thread 0 bound to OS proc set {96}
OMP: pid 1140118 tid 1140118 thread 0 bound to OS proc set {97}
OMP: pid 1140094 tid 1140094 thread 0 bound to OS proc set {99}
OMP: pid 1140213 tid 1140213 thread 0 bound to OS proc set {101}
OMP: pid 1140105 tid 1140105 thread 0 bound to OS proc set {102}
OMP: pid 1140230 tid 1140230 thread 0 bound to OS proc set {103}
OMP: pid 1140240 tid 1140240 thread 0 bound to OS proc set {104}
OMP: pid 1140232 tid 1140232 thread 0 bound to OS proc set {105}
OMP: pid 1140237 tid 1140237 thread 0 bound to OS proc set {106}
OMP: pid 1140103 tid 1140103 thread 0 bound to OS proc set {107}
OMP: pid 1140239 tid 1140239 thread 0 bound to OS proc set {108}
OMP: pid 1140218 tid 1140218 thread 0 bound to OS proc set {111}
OMP: pid 1140216 tid 1140216 thread 0 bound to OS proc set {112}
OMP: pid 1140212 tid 1140212 thread 0 bound to OS proc set {113}
OMP: pid 1140241 tid 1140241 thread 0 bound to OS proc set {114}
OMP: pid 1140093 tid 1140093 thread 0 bound to OS proc set {115}
OMP: pid 1140209 tid 1140209 thread 0 bound to OS proc set {116}
OMP: pid 1140236 tid 1140236 thread 0 bound to OS proc set {118}
OMP: pid 1140150 tid 1140150 thread 0 bound to OS proc set {119}
OMP: pid 1140142 tid 1140142 thread 0 bound to OS proc set {121}
OMP: pid 1140194 tid 1140194 thread 0 bound to OS proc set {126}
OMP: pid 1140251 tid 1140251 thread 0 bound to OS proc set {128}
OMP: pid 1140079 tid 1140079 thread 0 bound to OS proc set {130}
OMP: pid 1140097 tid 1140097 thread 0 bound to OS proc set {131}
OMP: pid 1140109 tid 1140109 thread 0 bound to OS proc set {135}
OMP: pid 1140250 tid 1140250 thread 0 bound to OS proc set {136}
OMP: pid 1140260 tid 1140260 thread 0 bound to OS proc set {139}
OMP: pid 1140249 tid 1140249 thread 0 bound to OS proc set {142}
OMP: pid 1140255 tid 1140255 thread 0 bound to OS proc set {143}
OMP: pid 1140262 tid 1140262 thread 0 bound to OS proc set {145}
OMP: pid 1140301 tid 1140301 thread 0 bound to OS proc set {147}
OMP: pid 1140268 tid 1140268 thread 0 bound to OS proc set {150}
OMP: pid 1140279 tid 1140279 thread 0 bound to OS proc set {151}
OMP: pid 1140293 tid 1140293 thread 0 bound to OS proc set {152}
OMP: pid 1140283 tid 1140283 thread 0 bound to OS proc set {154}
OMP: pid 1140304 tid 1140304 thread 0 bound to OS proc set {157}
OMP: pid 1140312 tid 1140312 thread 0 bound to OS proc set {159}
OMP: pid 1140119 tid 1140119 thread 0 bound to OS proc set {162}
OMP: pid 1140148 tid 1140148 thread 0 bound to OS proc set {166}
OMP: pid 1140127 tid 1140127 thread 0 bound to OS proc set {167}
OMP: pid 1140197 tid 1140197 thread 0 bound to OS proc set {168}
OMP: pid 1140177 tid 1140177 thread 0 bound to OS proc set {170}
OMP: pid 1140160 tid 1140160 thread 0 bound to OS proc set {171}
OMP: pid 1140276 tid 1140276 thread 0 bound to OS proc set {175}
OMP: pid 1140355 tid 1140355 thread 0 bound to OS proc set {176}
OMP: pid 1140358 tid 1140358 thread 0 bound to OS proc set {180}
OMP: pid 1140364 tid 1140364 thread 0 bound to OS proc set {181}
OMP: pid 1140366 tid 1140366 thread 0 bound to OS proc set {183}
OMP: pid 1140090 tid 1140090 thread 0 bound to OS proc set {184}
OMP: pid 1140325 tid 1140325 thread 0 bound to OS proc set {187}
OMP: pid 1140329 tid 1140329 thread 0 bound to OS proc set {188}
OMP: pid 1140294 tid 1140294 thread 0 bound to OS proc set {189}
OMP: pid 1140324 tid 1140324 thread 0 bound to OS proc set {190}
OMP: pid 1140153 tid 1140153 thread 0 bound to OS proc set {192}
OMP: pid 1140351 tid 1140351 thread 0 bound to OS proc set {193}
OMP: pid 1140361 tid 1140361 thread 0 bound to OS proc set {194}
OMP: pid 1140353 tid 1140353 thread 0 bound to OS proc set {195}
OMP: pid 1140368 tid 1140368 thread 0 bound to OS proc set {196}
OMP: pid 1140362 tid 1140362 thread 0 bound to OS proc set {198}
OMP: pid 1140181 tid 1140181 thread 0 bound to OS proc set {199}
OMP: pid 1140372 tid 1140372 thread 0 bound to OS proc set {201}
OMP: pid 1140367 tid 1140367 thread 0 bound to OS proc set {202}
OMP: pid 1140369 tid 1140369 thread 0 bound to OS proc set {204}
OMP: pid 1140375 tid 1140375 thread 0 bound to OS proc set {207}
OMP: pid 1140378 tid 1140378 thread 0 bound to OS proc set {208}
OMP: pid 1140388 tid 1140388 thread 0 bound to OS proc set {209}
OMP: pid 1140085 tid 1140085 thread 0 bound to OS proc set {212}
OMP: pid 1140115 tid 1140115 thread 0 bound to OS proc set {213}
OMP: pid 1140086 tid 1140086 thread 0 bound to OS proc set {214}
OMP: pid 1140187 tid 1140187 thread 0 bound to OS proc set {217}
OMP: pid 1140272 tid 1140272 thread 0 bound to OS proc set {218}
OMP: pid 1140196 tid 1140196 thread 0 bound to OS proc set {221}
OMP: pid 1140155 tid 1140155 thread 0 bound to OS proc set {223}
OMP: pid 1140310 tid 1140310 thread 0 bound to OS proc set {224}
OMP: pid 1140314 tid 1140314 thread 0 bound to OS proc set {226}
OMP: pid 1140346 tid 1140346 thread 0 bound to OS proc set {227}
OMP: pid 1140347 tid 1140347 thread 0 bound to OS proc set {228}
OMP: pid 1140345 tid 1140345 thread 0 bound to OS proc set {229}
OMP: pid 1140099 tid 1140099 thread 0 bound to OS proc set {230}
OMP: pid 1140156 tid 1140156 thread 0 bound to OS proc set {231}
OMP: pid 1140348 tid 1140348 thread 0 bound to OS proc set {234}
OMP: pid 1140267 tid 1140267 thread 0 bound to OS proc set {237}
OMP: pid 1140273 tid 1140273 thread 0 bound to OS proc set {238}
OMP: pid 1140266 tid 1140266 thread 0 bound to OS proc set {239}
OMP: pid 1140152 tid 1140152 thread 0 bound to OS proc set {240}
OMP: pid 1140296 tid 1140296 thread 0 bound to OS proc set {241}
OMP: pid 1140302 tid 1140302 thread 0 bound to OS proc set {243}
OMP: pid 1140299 tid 1140299 thread 0 bound to OS proc set {244}
OMP: pid 1140338 tid 1140338 thread 0 bound to OS proc set {246}
OMP: pid 1140295 tid 1140295 thread 0 bound to OS proc set {249}
OMP: pid 1140320 tid 1140320 thread 0 bound to OS proc set {250}
OMP: pid 1140321 tid 1140321 thread 0 bound to OS proc set {251}
OMP: pid 1140339 tid 1140339 thread 0 bound to OS proc set {252}
OMP: pid 1140337 tid 1140337 thread 0 bound to OS proc set {253}
Per MPI rank memory allocation (min/avg/max) = 1067 | 1120 | 1175 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -1.1599871e+08 0 -1.0922176e+08 18703.984
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
Loop time of 0.680279 on 256 procs for 10 steps with 32768000 atoms
Performance: 6.350 ns/day, 3.779 hours/ns, 14.700 timesteps/s, 481.685 Matom-step/s
99.0% CPU use with 256 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.44057 | 0.45489 | 0.52438 | 1.1 | 66.87
Neigh | 0.026959 | 0.028954 | 0.03416 | 0.5 | 4.26
Comm | 0.068205 | 0.094697 | 0.14896 | 5.8 | 13.92
Output | 0.0013257 | 0.0094951 | 0.014689 | 3.1 | 1.40
Modify | 0.035754 | 0.059537 | 0.078999 | 4.2 | 8.75
Other | | 0.03271 | | | 4.81
Nlocal: 128000 ave 128127 max 127867 min
Histogram: 4 14 23 26 63 44 35 24 16 7
Nghost: 49871 ave 50004 max 49744 min
Histogram: 7 16 22 36 43 63 27 24 13 5
Neighs: 4.81815e+06 ave 4.84289e+06 max 4.79425e+06 min
Histogram: 26 42 51 9 0 0 18 49 44 17
Total # of neighbors = 1.2334455e+09
Ave neighs/atom = 37.641769
Neighbor list builds = 1
Dangerous builds = 0
----------------------------------------------------------
Using INTEL Package without Coprocessor.
Compiler: Intel LLVM C++ 202501.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418)
SIMD compiler directives: Enabled
Precision: mixed
----------------------------------------------------------
Setting up Verlet run ...
Unit style : metal
Current step : 10
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 1067 | 1120 | 1175 Mbytes
Step Temp E_pair E_mol TotEng Press
10 475.7934 -1.1121047e+08 0 -1.091952e+08 64942.604
50 780.89876 -1.1250693e+08 0 -1.0919936e+08 52278.945
100 798.34169 -1.1258126e+08 0 -1.0919981e+08 51472.984
150 797.64371 -1.1257832e+08 0 -1.0919982e+08 51525.287
200 797.61738 -1.1257821e+08 0 -1.0919982e+08 51537.352
250 797.85512 -1.1257922e+08 0 -1.0919983e+08 51529.071
300 797.68646 -1.125785e+08 0 -1.0919982e+08 51538.823
350 797.80492 -1.12579e+08 0 -1.0919982e+08 51537.47
400 797.74785 -1.1257875e+08 0 -1.0919981e+08 51540.399
450 797.84598 -1.1257917e+08 0 -1.0919981e+08 51536.933
500 797.72449 -1.1257864e+08 0 -1.091998e+08 51543.024
510 797.68253 -1.1257846e+08 0 -1.091998e+08 51545.152
Loop time of 35.6233 on 256 procs for 500 steps with 32768000 atoms
Performance: 6.063 ns/day, 3.958 hours/ns, 14.036 timesteps/s, 459.924 Matom-step/s
99.9% CPU use with 256 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 22.738 | 23.357 | 26.893 | 8.4 | 65.57
Neigh | 2.4594 | 2.5353 | 2.9212 | 2.7 | 7.12
Comm | 3.5753 | 5.5142 | 7.9525 | 38.5 | 15.48
Output | 0.014587 | 0.064602 | 0.11096 | 8.2 | 0.18
Modify | 1.6797 | 2.956 | 3.9997 | 38.9 | 8.30
Other | | 1.196 | | | 3.36
Nlocal: 128000 ave 128318 max 127678 min
Histogram: 5 17 25 37 42 39 44 25 17 5
Nghost: 49867.6 ave 50189 max 49551 min
Histogram: 7 16 24 42 41 41 38 25 16 6
Neighs: 4.83163e+06 ave 4.86165e+06 max 4.79904e+06 min
Histogram: 6 18 38 38 21 18 39 39 33 6
Total # of neighbors = 1.2368967e+09
Ave neighs/atom = 37.747091
Neighbor list builds = 85
Dangerous builds = 15
Total wall time: 0:00:36
Info: 109/256 lprof instances finished
Info: 125/256 lprof instances finished
Info: 131/256 lprof instances finished
Info: 133/256 lprof instances finished
Info: 142/256 lprof instances finished
Info: 149/256 lprof instances finished
Your experiment path is /scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10
To display your profiling results:
##################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/users/amazouz/QAAS/service/LAMMPS/174-732-6643/intel/LAMMPS/run/oneview_runs/multicore/icx/oneview_results_1747333463/tools/lprof_npsu_run_10 #
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