* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 30831 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 30916 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 14:33:57 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 14:33:57
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303588, atom count : 4000000
Wed Apr 9 14:34:00 2025: Initialization Finished
Wed Apr 9 14:34:00 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303588 -1.243619295188 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709948 0.067098059449 519.0938 1.3505 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 1.5677 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.6125 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 1.6222 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.6249 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.6241 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.6225 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 1.6194 4000000
90 90.00 -1.166048006780 -1.203820491598 0.037772484818 292.2210 1.6169 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 1.6144 4000000
110 110.00 -1.166051879209 -1.210195275011 0.044143395802 341.5086 1.6123 4000000
120 120.00 -1.166052367931 -1.210632240445 0.044579872514 344.8853 1.6125 4000000
130 130.00 -1.166050883210 -1.207441805037 0.041390921827 320.2145 1.6138 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 1.6163 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 1.6187 4000000
160 160.00 -1.166049029996 -1.202522887750 0.036473857755 282.1744 1.6191 4000000
170 170.00 -1.166051131650 -1.205912704566 0.039861572915 308.3829 1.6187 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 1.6177 4000000
190 190.00 -1.166051015519 -1.206849647177 0.040798631658 315.6323 1.6169 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 1.6171 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 1.6172 4000000
220 220.00 -1.166049438520 -1.204061774233 0.038012335713 294.0766 1.6174 4000000
230 230.00 -1.166050709379 -1.206048106029 0.039997396650 309.4337 1.6173 4000000
240 240.00 -1.166051206450 -1.207138388644 0.041087182194 317.8647 1.6167 4000000
250 250.00 -1.166050633585 -1.206521883501 0.040471249916 313.0996 1.6165 4000000
260 260.00 -1.166049667195 -1.205051353739 0.039001686544 301.7305 1.6167 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 1.6170 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 1.6172 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 1.6176 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 1.6176 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 1.6175 4000000
320 320.00 -1.166049654216 -1.204372128075 0.038322473859 296.4759 1.6174 4000000
330 330.00 -1.166049451180 -1.204142555163 0.038093103983 294.7014 1.6175 4000000
340 340.00 -1.166049898743 -1.204950010272 0.038900111529 300.9447 1.6170 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 1.6166 4000000
360 360.00 -1.166050772178 -1.206649051000 0.040598278822 314.0823 1.6165 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 1.6161 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 1.6165 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 1.6175 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 1.6182 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 1.6176 4000000
420 420.00 -1.166050428181 -1.205643668367 0.039593240186 306.3070 1.6174 4000000
430 430.00 -1.166050414539 -1.205805579555 0.039755165016 307.5597 1.6174 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 1.6168 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 1.6170 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 1.6172 4000000
470 470.00 -1.166050035783 -1.204999189595 0.038949153812 301.3241 1.6171 4000000
480 480.00 -1.166050157041 -1.205261291848 0.039211134807 303.3509 1.6174 4000000
490 490.00 -1.166050216401 -1.205484618392 0.039434401991 305.0782 1.6169 4000000
500 500.00 -1.166050206985 -1.205562746268 0.039512539283 305.6827 1.6169 4000000
Wed Apr 9 15:00:51 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303588
Final energy : -1.166050206985
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 1614.1383 1614.1383 100.19
loop 1 1611.0423 1611.0423 100.00
timestep 50 32.2208 1611.0380 100.00
position 500 0.0169 8.4579 0.52
velocity 1000 0.0098 9.7930 0.61
redistribute 501 0.0928 46.4971 2.89
atomHalo 501 0.0204 10.2249 0.63
force 501 3.0902 1548.2106 96.10
commHalo 1503 0.0018 2.6347 0.16
commReduce 159 0.0001 0.0199 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 1614.1383 1: 1614.1390 1614.1386 0.0004
loop 1: 1611.0423 0: 1611.0423 1611.0423 0.0000
timestep 0: 1611.0380 1: 1611.0388 1611.0384 0.0004
position 1: 8.4006 0: 8.4579 8.4292 0.0286
velocity 0: 9.7930 1: 9.8213 9.8072 0.0142
redistribute 0: 46.4971 1: 46.6207 46.5589 0.0618
atomHalo 0: 10.2249 1: 10.4491 10.3370 0.1121
force 1: 1548.0633 0: 1548.2106 1548.1370 0.0737
commHalo 0: 2.6347 1: 3.4764 3.0556 0.4208
commReduce 0: 0.0199 1: 0.0754 0.0477 0.0277
---------------------------------------------------
Average atom update rate: 1.61 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.81 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.24 atoms/us
---------------------------------------------------
Wed Apr 9 15:00:51 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_0 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31165 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31250 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:01:00 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (2 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:01:00
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063304092, atom count : 4000000
Wed Apr 9 15:01:02 2025: Initialization Finished
Wed Apr 9 15:01:02 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063304092 -1.243619295692 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.6890 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.7974 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.8196 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.8243 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.8254 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.8251 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.8243 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.8233 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.8218 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.8202 4000000
110 110.00 -1.166051879209 -1.210195275011 0.044143395802 341.5086 0.8192 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.8191 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.8199 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.8214 4000000
150 150.00 -1.166047693425 -1.200891321374 0.034843627950 269.5624 0.8225 4000000
160 160.00 -1.166049029996 -1.202522887750 0.036473857755 282.1744 0.8233 4000000
170 170.00 -1.166051131651 -1.205912704566 0.039861572915 308.3829 0.8224 4000000
180 180.00 -1.166051979770 -1.207816976658 0.041764996889 323.1085 0.8218 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.8219 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.8214 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.8222 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.8218 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.8213 4000000
240 240.00 -1.166051206450 -1.207138388644 0.041087182194 317.8647 0.8212 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.8207 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.8209 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.8214 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.8213 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.8215 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.8216 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.8217 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.8214 4000000
330 330.00 -1.166049451180 -1.204142555163 0.038093103983 294.7014 0.8212 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.8215 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.8211 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.8209 4000000
370 370.00 -1.166050464849 -1.206163710648 0.040113245799 310.3300 0.8207 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.8210 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.8214 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.8216 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.8216 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.8213 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.8212 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.8213 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.8215 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.8215 4000000
470 470.00 -1.166050035783 -1.204999189595 0.038949153812 301.3241 0.8213 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.8214 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.8215 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.8214 4000000
Wed Apr 9 15:14:41 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063304092
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 820.1858 820.1858 100.21
loop 1 818.4821 818.4821 100.00
timestep 50 16.3696 818.4777 100.00
position 500 0.0090 4.5146 0.55
velocity 1000 0.0053 5.3216 0.65
redistribute 501 0.0686 34.3925 4.20
atomHalo 501 0.0205 10.2773 1.26
force 501 1.5473 775.1849 94.71
commHalo 1503 0.0020 2.9489 0.36
commReduce 159 0.0004 0.0592 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 820.1858 1: 820.1861 820.1860 0.0002
loop 0: 818.4821 1: 818.4821 818.4821 0.0000
timestep 0: 818.4777 1: 818.4787 818.4782 0.0005
position 1: 4.4746 0: 4.5146 4.4946 0.0200
velocity 1: 5.2626 0: 5.3216 5.2921 0.0295
redistribute 0: 34.3925 1: 34.4524 34.4224 0.0300
atomHalo 0: 10.2773 1: 10.2923 10.2848 0.0075
force 0: 775.1849 1: 775.2787 775.2318 0.0469
commHalo 0: 2.9489 1: 3.0015 2.9752 0.0263
commReduce 1: 0.0048 0: 0.0592 0.0320 0.0272
---------------------------------------------------
Average atom update rate: 0.82 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.41 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.44 atoms/us
---------------------------------------------------
Wed Apr 9 15:14:41 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_1 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31443 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31527 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:14:51 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (4 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:14:51
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303067, atom count : 4000000
Wed Apr 9 15:14:52 2025: Initialization Finished
Wed Apr 9 15:14:52 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303067 -1.243619294667 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709949 0.067098059449 519.0938 0.3571 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.4114 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.4223 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.4249 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.4254 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.4253 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.4247 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.4238 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.4232 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.4226 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.4224 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.4221 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.4224 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.4233 4000000
150 150.00 -1.166047693425 -1.200891321374 0.034843627950 269.5624 0.4236 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.4239 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.4238 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.4234 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.4232 4000000
200 200.00 -1.166049335865 -1.204436376275 0.038387040409 296.9754 0.4231 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.4233 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.4234 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.4232 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.4232 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.4231 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.4232 4000000
270 270.00 -1.166049276866 -1.204212240022 0.038162963157 295.2419 0.4233 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.4234 4000000
290 290.00 -1.166050539639 -1.205610019271 0.039559479633 306.0458 0.4233 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.4234 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.4233 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.4234 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.4235 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.4232 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.4232 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.4231 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.4230 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.4231 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.4235 4000000
400 400.00 -1.166049761805 -1.204401075699 0.038351313893 296.6990 0.4234 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.4234 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.4233 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.4232 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.4232 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.4232 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.4234 4000000
470 470.00 -1.166050035783 -1.204999189595 0.038949153812 301.3241 0.4233 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.4233 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.4234 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.4234 4000000
Wed Apr 9 15:21:54 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303067
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 422.8134 422.8134 100.24
loop 1 421.8127 421.8127 100.00
timestep 50 8.4362 421.8083 100.00
position 500 0.0052 2.5987 0.62
velocity 1000 0.0029 2.8624 0.68
redistribute 501 0.0559 28.0049 6.64
atomHalo 501 0.0199 9.9520 2.36
force 501 0.7761 388.8460 92.18
commHalo 1503 0.0015 2.1906 0.52
commReduce 159 0.0001 0.0133 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 422.8134 0: 422.8134 422.8134 0.0000
loop 0: 421.8127 1: 421.8127 421.8127 0.0000
timestep 0: 421.8083 1: 421.8092 421.8087 0.0004
position 1: 2.5270 0: 2.5987 2.5628 0.0358
velocity 0: 2.8624 1: 2.8697 2.8660 0.0036
redistribute 0: 28.0049 1: 28.2711 28.1380 0.1331
atomHalo 0: 9.9520 1: 10.3081 10.1301 0.1780
force 1: 388.6430 0: 388.8460 388.7445 0.1015
commHalo 0: 2.1906 1: 3.1230 2.6568 0.4662
commReduce 0: 0.0133 1: 0.0154 0.0143 0.0011
---------------------------------------------------
Average atom update rate: 0.42 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.21 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 4.74 atoms/us
---------------------------------------------------
Wed Apr 9 15:21:54 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_2 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31696 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 31780 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:22:05 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:22:05
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303663, atom count : 4000000
Wed Apr 9 15:22:06 2025: Initialization Finished
Wed Apr 9 15:22:06 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303663 -1.243619295263 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1933 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.2197 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.2259 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.2276 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.2280 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.2280 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.2276 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.2274 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.2268 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.2265 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.2261 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.2260 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.2263 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.2266 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.2269 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.2270 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.2270 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.2267 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.2267 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.2266 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.2268 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.2266 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.2266 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.2266 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.2266 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.2267 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.2267 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.2267 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.2267 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.2267 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.2265 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.2266 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.2266 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.2265 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.2266 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.2264 4000000
370 370.00 -1.166050464849 -1.206163710648 0.040113245799 310.3300 0.2265 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.2264 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.2266 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.2267 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.2267 4000000
420 420.00 -1.166050428181 -1.205643668367 0.039593240186 306.3070 0.2266 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.2266 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.2265 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.2266 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.2266 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.2265 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.2267 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.2266 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.2268 4000000
Wed Apr 9 15:25:51 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303663
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 226.5614 226.5614 100.29
loop 1 225.8985 225.8985 100.00
timestep 50 4.5179 225.8941 100.00
position 500 0.0032 1.6038 0.71
velocity 1000 0.0020 2.0325 0.90
redistribute 501 0.0506 25.3294 11.21
atomHalo 501 0.0203 10.1768 4.51
force 501 0.3936 197.2025 87.30
commHalo 1503 0.0015 2.1842 0.97
commReduce 159 0.0000 0.0025 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 226.5614 1: 226.5620 226.5617 0.0003
loop 1: 225.8985 0: 225.8985 225.8985 0.0000
timestep 0: 225.8941 1: 225.8950 225.8946 0.0005
position 1: 1.5964 0: 1.6038 1.6001 0.0037
velocity 1: 1.9951 0: 2.0325 2.0138 0.0187
redistribute 0: 25.3294 1: 25.4888 25.4091 0.0797
atomHalo 0: 10.1768 1: 10.4222 10.2995 0.1227
force 1: 197.0706 0: 197.2025 197.1365 0.0659
commHalo 0: 2.1842 1: 2.5133 2.3487 0.1645
commReduce 0: 0.0025 1: 0.0254 0.0140 0.0115
---------------------------------------------------
Average atom update rate: 0.23 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.11 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 8.85 atoms/us
---------------------------------------------------
Wed Apr 9 15:25:51 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_3 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 31939 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32024 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:26:02 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:26:02
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303487, atom count : 4000000
Wed Apr 9 15:26:03 2025: Initialization Finished
Wed Apr 9 15:26:03 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303487 -1.243619295087 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1097 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1234 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1265 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1272 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.1273 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1274 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1273 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1273 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1270 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1269 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.1267 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.1266 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.1268 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.1269 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.1271 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.1270 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.1271 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.1269 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.1269 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.1270 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.1269 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.1269 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.1269 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.1269 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.1269 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.1269 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.1269 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.1269 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.1269 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.1269 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.1269 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.1269 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.1268 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.1268 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.1268 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.1268 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.1268 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.1268 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.1269 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.1269 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.1268 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.1268 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.1268 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.1268 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.1269 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.1269 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.1269 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.1268 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.1268 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.1269 4000000
Wed Apr 9 15:28:09 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303487
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 126.9935 126.9935 100.39
loop 1 126.5030 126.5030 100.00
timestep 50 2.5300 126.4985 100.00
position 500 0.0023 1.1629 0.92
velocity 1000 0.0018 1.7616 1.39
redistribute 501 0.0468 23.4548 18.54
atomHalo 501 0.0194 9.7242 7.69
force 501 0.2001 100.2484 79.25
commHalo 1503 0.0013 1.8847 1.49
commReduce 159 0.0001 0.0176 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 126.9935 1: 126.9949 126.9942 0.0007
loop 1: 126.5030 0: 126.5030 126.5030 0.0000
timestep 0: 126.4985 1: 126.4998 126.4991 0.0006
position 1: 1.1525 0: 1.1629 1.1577 0.0052
velocity 1: 1.7284 0: 1.7616 1.7450 0.0166
redistribute 0: 23.4548 1: 23.4704 23.4626 0.0078
atomHalo 0: 9.7242 1: 9.8428 9.7835 0.0593
force 0: 100.2484 1: 100.2917 100.2701 0.0216
commHalo 0: 1.8847 1: 2.2071 2.0459 0.1612
commReduce 1: 0.0065 0: 0.0176 0.0121 0.0056
---------------------------------------------------
Average atom update rate: 0.13 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.06 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 15.81 atoms/us
---------------------------------------------------
Wed Apr 9 15:28:09 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_4 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32198 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32281 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:28:21 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (18 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:28:21
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303494, atom count : 4000000
Wed Apr 9 15:28:21 2025: Initialization Finished
Wed Apr 9 15:28:21 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303494 -1.243619295094 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1039 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1163 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1171 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1175 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1176 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1176 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1175 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1173 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1172 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1171 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.1169 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.1169 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.1172 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.1171 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.1173 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.1173 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.1174 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.1172 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.1171 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.1171 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.1172 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.1171 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.1171 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.1171 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.1171 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.1171 4000000
270 270.00 -1.166049276866 -1.204212240022 0.038162963157 295.2419 0.1172 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.1171 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.1171 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.1173 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.1172 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.1171 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.1171 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.1171 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.1171 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.1170 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.1171 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.1170 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.1171 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.1172 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.1172 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.1170 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.1172 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.1171 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.1171 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.1171 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.1172 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.1171 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.1171 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.1172 4000000
Wed Apr 9 15:30:18 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303494
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 117.3651 117.3651 100.40
loop 1 116.8928 116.8928 100.00
timestep 50 2.3378 116.8884 100.00
position 500 0.0022 1.1195 0.96
velocity 1000 0.0016 1.6487 1.41
redistribute 501 0.0468 23.4525 20.06
atomHalo 501 0.0196 9.8313 8.41
force 501 0.1812 90.8012 77.68
commHalo 1503 0.0014 2.1564 1.84
commReduce 159 0.0000 0.0021 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 117.3651 1: 117.3669 117.3660 0.0009
loop 1: 116.8928 0: 116.8928 116.8928 0.0000
timestep 0: 116.8884 1: 116.8894 116.8889 0.0005
position 0: 1.1195 1: 1.1596 1.1396 0.0201
velocity 1: 1.6280 0: 1.6487 1.6384 0.0103
redistribute 0: 23.4525 1: 23.7165 23.5845 0.1320
atomHalo 0: 9.8313 1: 10.1753 10.0033 0.1720
force 1: 90.4445 0: 90.8012 90.6229 0.1783
commHalo 0: 2.1564 1: 2.4470 2.3017 0.1453
commReduce 0: 0.0021 1: 0.0762 0.0391 0.0370
---------------------------------------------------
Average atom update rate: 0.12 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.06 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 17.11 atoms/us
---------------------------------------------------
Wed Apr 9 15:30:18 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_5 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32455 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32540 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:30:28 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (24 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:30:28
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303516, atom count : 4000000
Wed Apr 9 15:30:29 2025: Initialization Finished
Wed Apr 9 15:30:29 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303516 -1.243619295116 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0890 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0987 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0988 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0986 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0986 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0986 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0986 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0986 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0985 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0985 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0987 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0986 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0987 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0987 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0988 4000000
160 160.00 -1.166049029996 -1.202522887750 0.036473857755 282.1744 0.0987 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0987 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0987 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0987 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0987 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0987 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0988 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0988 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0988 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0988 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0988 4000000
270 270.00 -1.166049276866 -1.204212240022 0.038162963157 295.2419 0.0987 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0988 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0988 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0988 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0988 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0987 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0988 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0987 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0987 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0987 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0987 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0987 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0987 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0987 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0987 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0987 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0987 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0987 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0987 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0987 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0987 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0987 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0988 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0987 4000000
Wed Apr 9 15:32:07 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303516
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 98.9702 98.9702 100.46
loop 1 98.5199 98.5199 100.00
timestep 50 1.9703 98.5153 100.00
position 500 0.0021 1.0392 1.05
velocity 1000 0.0013 1.3339 1.35
redistribute 501 0.0469 23.4775 23.83
atomHalo 501 0.0201 10.0484 10.20
force 501 0.1452 72.7509 73.84
commHalo 1503 0.0020 2.9712 3.02
commReduce 159 0.0002 0.0262 0.03
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 98.9702 1: 98.9714 98.9708 0.0006
loop 0: 98.5199 1: 98.5199 98.5199 0.0000
timestep 0: 98.5153 1: 98.5168 98.5160 0.0007
position 0: 1.0392 1: 1.0416 1.0404 0.0012
velocity 1: 1.2968 0: 1.3339 1.3154 0.0185
redistribute 1: 23.2357 0: 23.4775 23.3566 0.1209
atomHalo 1: 9.8764 0: 10.0484 9.9624 0.0860
force 0: 72.7509 1: 73.0527 72.9018 0.1509
commHalo 1: 2.4119 0: 2.9712 2.6915 0.2796
commReduce 1: 0.0061 0: 0.0262 0.0162 0.0101
---------------------------------------------------
Average atom update rate: 0.10 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 20.30 atoms/us
---------------------------------------------------
Wed Apr 9 15:32:07 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_6 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 32731 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 32815 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:32:18 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:32:18
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303522, atom count : 4000000
Wed Apr 9 15:32:18 2025: Initialization Finished
Wed Apr 9 15:32:18 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303522 -1.243619295122 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0784 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0864 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0871 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0874 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0876 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0876 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0876 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0875 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0875 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0872 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0872 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0872 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0873 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0875 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0874 4000000
160 160.00 -1.166049029996 -1.202522887750 0.036473857755 282.1744 0.0875 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0875 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0873 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0874 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0874 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0874 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0874 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0874 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0874 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0881 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0873 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.0873 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0874 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0874 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0874 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0874 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0874 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0873 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0875 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0874 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0874 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0874 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0873 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0874 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0873 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0875 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0874 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0874 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0875 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0873 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0874 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0873 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0874 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0873 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0874 4000000
Wed Apr 9 15:33:45 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303522
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 87.6426 87.6426 100.50
loop 1 87.2055 87.2055 100.00
timestep 50 1.7440 87.2007 99.99
position 500 0.0018 0.9099 1.04
velocity 1000 0.0012 1.1650 1.34
redistribute 501 0.0475 23.8058 27.30
atomHalo 501 0.0207 10.3942 11.92
force 501 0.1225 61.3601 70.36
commHalo 1503 0.0019 2.8971 3.32
commReduce 159 0.0004 0.0570 0.07
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 87.6426 1: 87.6444 87.6435 0.0009
loop 0: 87.2055 1: 87.2055 87.2055 0.0000
timestep 0: 87.2007 1: 87.2022 87.2015 0.0007
position 1: 0.8803 0: 0.9099 0.8951 0.0148
velocity 0: 1.1650 1: 1.1660 1.1655 0.0005
redistribute 1: 23.3871 0: 23.8058 23.5964 0.2093
atomHalo 1: 10.0694 0: 10.3942 10.2318 0.1624
force 0: 61.3601 1: 61.8647 61.6124 0.2523
commHalo 1: 2.8431 0: 2.8971 2.8701 0.0270
commReduce 1: 0.0047 0: 0.0570 0.0308 0.0262
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 22.94 atoms/us
---------------------------------------------------
Wed Apr 9 15:33:45 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_7 #
########################################################################################################################################################################################################################
* Info: Detected 2 Lprof instances in icp01.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 33031 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 33116 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 15:33:57 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: icp01.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.16.1.el9_5.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (36 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 15:33:57
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 500
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303512, atom count : 4000000
Wed Apr 9 15:33:58 2025: Initialization Finished
Wed Apr 9 15:33:58 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303512 -1.243619295112 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0761 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0837 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0837 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0836 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0836 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0836 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0835 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0837 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0837 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0838 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0837 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0838 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0839 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0838 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0837 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.0839 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0837 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0837 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0838 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0837 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0838 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0837 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0837 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0837 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0838 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0839 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.0839 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0839 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0839 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0838 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0840 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0839 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0840 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0839 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0838 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0838 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0838 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0838 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0840 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0840 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0838 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0838 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0838 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0839 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0839 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0840 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0839 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0840 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0838 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0840 4000000
Wed Apr 9 15:35:21 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303512
Final energy : -1.166050206986
eFinal/eInitial : 0.999989
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 84.0930 84.0930 100.52
loop 1 83.6598 83.6598 100.00
timestep 50 1.6731 83.6548 99.99
position 500 0.0017 0.8656 1.03
velocity 1000 0.0012 1.1843 1.42
redistribute 501 0.0478 23.9391 28.61
atomHalo 501 0.0203 10.1736 12.16
force 501 0.1152 57.7180 68.99
commHalo 1503 0.0016 2.3750 2.84
commReduce 159 0.0003 0.0404 0.05
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 84.0930 1: 84.0944 84.0937 0.0007
loop 0: 83.6598 1: 83.6598 83.6598 0.0000
timestep 0: 83.6548 1: 83.6564 83.6556 0.0008
position 1: 0.8299 0: 0.8656 0.8478 0.0178
velocity 1: 1.1337 0: 1.1843 1.1590 0.0253
redistribute 1: 23.3874 0: 23.9391 23.6633 0.2758
atomHalo 1: 9.7745 0: 10.1736 9.9741 0.1995
force 0: 57.7180 1: 58.3947 58.0563 0.3384
commHalo 1: 1.9129 0: 2.3750 2.1439 0.2311
commReduce 1: 0.0060 0: 0.0404 0.0232 0.0172
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.91 atoms/us
---------------------------------------------------
Wed Apr 9 15:35:21 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8
To display your profiling results:
########################################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/multicore/gcc/oneview_results_1744202032/tools/lprof_npsu_run_8 #
########################################################################################################################################################################################################################
