* 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 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_icx_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 25322 icp01.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,32,33,34,35,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92
,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107}
[0] MPI startup(): 1 25406 icp01.benchmarkcenter.megware.com {36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62
,63,64,65,66,67,68,69,70,71,108,109,110,111,112,113,114,115,116,117,118,119,120,
121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,
141,142,143}
Wed Apr 9 13:03:38 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/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O2 -xICELAKE-SERVER -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (36 threads)
Double Precision: true
Run Date/Time: 2025-04-09, 13:03:38
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
OMP: pid 25406 tid 25406 thread 0 bound to OS proc set {36}
OMP: pid 25406 tid 25486 thread 4 bound to OS proc set {40}
OMP: pid 25406 tid 25541 thread 32 bound to OS proc set {68}
OMP: pid 25406 tid 25525 thread 24 bound to OS proc set {60}
OMP: pid 25406 tid 25537 thread 30 bound to OS proc set {66}
OMP: pid 25406 tid 25481 thread 2 bound to OS proc set {38}
OMP: pid 25406 tid 25484 thread 3 bound to OS proc set {39}
OMP: pid 25406 tid 25490 thread 6 bound to OS proc set {42}
OMP: pid 25406 tid 25513 thread 18 bound to OS proc set {54}
OMP: pid 25406 tid 25511 thread 17 bound to OS proc set {53}
OMP: pid 25406 tid 25491 thread 7 bound to OS proc set {43}
OMP: pid 25406 tid 25505 thread 14 bound to OS proc set {50}
OMP: pid 25406 tid 25519 thread 21 bound to OS proc set {57}
OMP: pid 25406 tid 25517 thread 20 bound to OS proc set {56}
OMP: pid 25406 tid 25500 thread 11 bound to OS proc set {47}
OMP: pid 25406 tid 25545 thread 34 bound to OS proc set {70}
OMP: pid 25406 tid 25546 thread 35 bound to OS proc set {71}
OMP: pid 25322 tid 25322 thread 0 bound to OS proc set {0}
OMP: pid 25406 tid 25488 thread 5 bound to OS proc set {41}
OMP: pid 25406 tid 25543 thread 33 bound to OS proc set {69}
OMP: pid 25406 tid 25533 thread 28 bound to OS proc set {64}
OMP: pid 25406 tid 25496 thread 9 bound to OS proc set {45}
OMP: pid 25406 tid 25535 thread 29 bound to OS proc set {65}
OMP: pid 25406 tid 25527 thread 25 bound to OS proc set {61}
OMP: pid 25406 tid 25531 thread 27 bound to OS proc set {63}
OMP: pid 25406 tid 25539 thread 31 bound to OS proc set {67}
OMP: pid 25322 tid 25480 thread 1 bound to OS proc set {1}
OMP: pid 25322 tid 25485 thread 4 bound to OS proc set {4}
OMP: pid 25322 tid 25483 thread 3 bound to OS proc set {3}
OMP: pid 25406 tid 25521 thread 22 bound to OS proc set {58}
OMP: pid 25322 tid 25487 thread 5 bound to OS proc set {5}
OMP: pid 25406 tid 25529 thread 26 bound to OS proc set {62}
OMP: pid 25406 tid 25498 thread 10 bound to OS proc set {46}
OMP: pid 25406 tid 25507 thread 15 bound to OS proc set {51}
OMP: pid 25322 tid 25548 thread 35 bound to OS proc set {35}
OMP: pid 25406 tid 25509 thread 16 bound to OS proc set {52}
OMP: pid 25406 tid 25504 thread 13 bound to OS proc set {49}
OMP: pid 25406 tid 25515 thread 19 bound to OS proc set {55}
OMP: pid 25406 tid 25502 thread 12 bound to OS proc set {48}
OMP: pid 25406 tid 25479 thread 1 bound to OS proc set {37}
OMP: pid 25406 tid 25493 thread 8 bound to OS proc set {44}
OMP: pid 25322 tid 25494 thread 8 bound to OS proc set {8}
OMP: pid 25322 tid 25482 thread 2 bound to OS proc set {2}
OMP: pid 25322 tid 25542 thread 32 bound to OS proc set {32}
OMP: pid 25322 tid 25510 thread 16 bound to OS proc set {16}
OMP: pid 25322 tid 25501 thread 12 bound to OS proc set {12}
OMP: pid 25322 tid 25516 thread 19 bound to OS proc set {19}
OMP: pid 25322 tid 25503 thread 13 bound to OS proc set {13}
OMP: pid 25322 tid 25495 thread 9 bound to OS proc set {9}
OMP: pid 25322 tid 25518 thread 20 bound to OS proc set {20}
OMP: pid 25322 tid 25499 thread 11 bound to OS proc set {11}
OMP: pid 25322 tid 25508 thread 15 bound to OS proc set {15}
OMP: pid 25322 tid 25538 thread 30 bound to OS proc set {30}
OMP: pid 25322 tid 25547 thread 34 bound to OS proc set {34}
OMP: pid 25322 tid 25534 thread 28 bound to OS proc set {28}
OMP: pid 25322 tid 25526 thread 24 bound to OS proc set {24}
OMP: pid 25322 tid 25544 thread 33 bound to OS proc set {33}
OMP: pid 25322 tid 25514 thread 18 bound to OS proc set {18}
OMP: pid 25322 tid 25506 thread 14 bound to OS proc set {14}
OMP: pid 25322 tid 25497 thread 10 bound to OS proc set {10}
OMP: pid 25322 tid 25512 thread 17 bound to OS proc set {17}
OMP: pid 25322 tid 25528 thread 25 bound to OS proc set {25}
OMP: pid 25322 tid 25536 thread 29 bound to OS proc set {29}
OMP: pid 25322 tid 25530 thread 26 bound to OS proc set {26}
OMP: pid 25322 tid 25532 thread 27 bound to OS proc set {27}
OMP: pid 25322 tid 25540 thread 31 bound to OS proc set {31}
OMP: pid 25322 tid 25524 thread 23 bound to OS proc set {23}
OMP: pid 25322 tid 25522 thread 22 bound to OS proc set {22}
OMP: pid 25406 tid 25523 thread 23 bound to OS proc set {59}
OMP: pid 25322 tid 25492 thread 7 bound to OS proc set {7}
OMP: pid 25322 tid 25489 thread 6 bound to OS proc set {6}
OMP: pid 25322 tid 25520 thread 21 bound to OS proc set {21}
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 13:03:39 2025: Initialization Finished
Wed Apr 9 13:03:39 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 0.0780 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0838 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0851 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0848 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0848 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0849 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0849 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0849 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0848 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0850 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0849 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0850 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0851 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0850 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0852 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.0849 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0850 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0850 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0850 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0851 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0851 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0851 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0851 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0851 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0852 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0851 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.0852 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0852 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0852 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0853 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0852 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0852 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0853 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0853 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0853 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0851 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0854 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0854 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0852 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0851 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0852 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0851 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0853 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0853 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0854 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0851 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0852 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0852 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0852 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0854 4000000
Wed Apr 9 13:05:04 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 85.4087 85.4087 100.52
loop 1 84.9627 84.9627 100.00
timestep 50 1.6992 84.9593 100.00
position 500 0.0019 0.9580 1.13
velocity 1000 0.0015 1.5462 1.82
redistribute 501 0.0542 27.1733 31.98
atomHalo 501 0.0246 12.3141 14.49
force 501 0.1104 55.2923 65.08
commHalo 1503 0.0024 3.5821 4.22
commReduce 159 0.0006 0.0880 0.10
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 85.4087 1: 85.4104 85.4095 0.0008
loop 0: 84.9627 1: 84.9627 84.9627 0.0000
timestep 0: 84.9593 1: 84.9608 84.9601 0.0008
position 0: 0.9580 1: 0.9834 0.9707 0.0127
velocity 0: 1.5462 1: 1.5848 1.5655 0.0193
redistribute 1: 25.8511 0: 27.1733 26.5122 0.6611
atomHalo 1: 11.0853 0: 12.3141 11.6997 0.6144
force 0: 55.2923 1: 56.6345 55.9634 0.6711
commHalo 1: 2.5345 0: 3.5821 3.0583 0.5238
commReduce 1: 0.0041 0: 0.0880 0.0461 0.0419
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.54 atoms/us
---------------------------------------------------
Wed Apr 9 13:05:04 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/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/compilers/icx_7/oneview_results_1744196614/tools/lprof_npsu_run_0 #
##########################################################################################################################################################################################################################
