* 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 8274 icp01.benchmarkcenter.megware.com {0}
[0] MPI startup(): 1 8190 icp01.benchmarkcenter.megware.com {36}
Wed Apr 9 11:32:03 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, 11:32:03
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 11:32:04 2025: Initialization Finished
Wed Apr 9 11:32:04 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 0.0767 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0844 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0844 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0842 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0842 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0842 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0843 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0844 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0843 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0845 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0844 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0845 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0847 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0846 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0845 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.0844 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0844 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0846 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0845 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0844 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0845 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0845 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0845 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0845 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0844 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0844 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.0845 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0845 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0843 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0845 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0845 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0845 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0845 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0846 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0844 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0844 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0844 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0845 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0844 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0843 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0844 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0843 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0844 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0844 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0846 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0844 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0845 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0844 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0844 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0844 4000000
Wed Apr 9 11:33:28 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 84.7187 84.7187 100.51
loop 1 84.2912 84.2912 100.00
timestep 50 1.6857 84.2861 99.99
position 500 0.0017 0.8330 0.99
velocity 1000 0.0011 1.1387 1.35
redistribute 501 0.0490 24.5470 29.12
atomHalo 501 0.0216 10.8345 12.85
force 501 0.1153 57.7718 68.54
commHalo 1503 0.0020 2.9445 3.49
commReduce 159 0.0006 0.0920 0.11
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 84.7187 1: 84.7189 84.7188 0.0001
loop 0: 84.2912 1: 84.2912 84.2912 0.0000
timestep 0: 84.2861 1: 84.2877 84.2869 0.0008
position 0: 0.8330 1: 0.8485 0.8407 0.0078
velocity 0: 1.1387 1: 1.1496 1.1441 0.0055
redistribute 1: 23.9798 0: 24.5470 24.2634 0.2836
atomHalo 1: 10.3495 0: 10.8345 10.5920 0.2425
force 0: 57.7718 1: 58.4036 58.0877 0.3159
commHalo 1: 2.3204 0: 2.9445 2.6324 0.3120
commReduce 1: 0.0031 0: 0.0920 0.0476 0.0445
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.73 atoms/us
---------------------------------------------------
Wed Apr 9 11:33:28 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744191119/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/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/defaults/gcc/oneview_results_1744191119/tools/lprof_npsu_run_0 #
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