* 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 7007 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 7093 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 11:25:57 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/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -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, 11:25:57
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
OMP: pid 7093 tid 7093 thread 0 bound to OS proc set {36}
OMP: pid 7007 tid 7007 thread 0 bound to OS proc set {0}
OMP: pid 7093 tid 7166 thread 1 bound to OS proc set {37}
OMP: pid 7093 tid 7168 thread 2 bound to OS proc set {38}
OMP: pid 7093 tid 7172 thread 4 bound to OS proc set {40}
OMP: pid 7007 tid 7167 thread 1 bound to OS proc set {1}
OMP: pid 7007 tid 7169 thread 2 bound to OS proc set {2}
OMP: pid 7007 tid 7173 thread 4 bound to OS proc set {4}
OMP: pid 7007 tid 7229 thread 32 bound to OS proc set {32}
OMP: pid 7007 tid 7171 thread 3 bound to OS proc set {3}
OMP: pid 7007 tid 7235 thread 35 bound to OS proc set {35}
OMP: pid 7007 tid 7181 thread 8 bound to OS proc set {8}
OMP: pid 7007 tid 7189 thread 12 bound to OS proc set {12}
OMP: pid 7007 tid 7197 thread 16 bound to OS proc set {16}
OMP: pid 7007 tid 7191 thread 13 bound to OS proc set {13}
OMP: pid 7007 tid 7201 thread 18 bound to OS proc set {18}
OMP: pid 7007 tid 7199 thread 17 bound to OS proc set {17}
OMP: pid 7007 tid 7203 thread 19 bound to OS proc set {19}
OMP: pid 7007 tid 7185 thread 10 bound to OS proc set {10}
OMP: pid 7007 tid 7222 thread 28 bound to OS proc set {28}
OMP: pid 7007 tid 7195 thread 15 bound to OS proc set {15}
OMP: pid 7007 tid 7205 thread 20 bound to OS proc set {20}
OMP: pid 7007 tid 7187 thread 11 bound to OS proc set {11}
OMP: pid 7007 tid 7226 thread 30 bound to OS proc set {30}
OMP: pid 7093 tid 7227 thread 32 bound to OS proc set {68}
OMP: pid 7093 tid 7230 thread 33 bound to OS proc set {69}
OMP: pid 7093 tid 7200 thread 18 bound to OS proc set {54}
OMP: pid 7093 tid 7219 thread 28 bound to OS proc set {64}
OMP: pid 7093 tid 7212 thread 24 bound to OS proc set {60}
OMP: pid 7093 tid 7170 thread 3 bound to OS proc set {39}
OMP: pid 7093 tid 7196 thread 16 bound to OS proc set {52}
OMP: pid 7093 tid 7182 thread 9 bound to OS proc set {45}
OMP: pid 7093 tid 7184 thread 10 bound to OS proc set {46}
OMP: pid 7093 tid 7188 thread 12 bound to OS proc set {48}
OMP: pid 7093 tid 7202 thread 19 bound to OS proc set {55}
OMP: pid 7093 tid 7192 thread 14 bound to OS proc set {50}
OMP: pid 7093 tid 7178 thread 7 bound to OS proc set {43}
OMP: pid 7093 tid 7194 thread 15 bound to OS proc set {51}
OMP: pid 7007 tid 7179 thread 7 bound to OS proc set {7}
OMP: pid 7007 tid 7220 thread 27 bound to OS proc set {27}
OMP: pid 7007 tid 7213 thread 24 bound to OS proc set {24}
OMP: pid 7007 tid 7231 thread 33 bound to OS proc set {33}
OMP: pid 7093 tid 7206 thread 21 bound to OS proc set {57}
OMP: pid 7093 tid 7204 thread 20 bound to OS proc set {56}
OMP: pid 7093 tid 7186 thread 11 bound to OS proc set {47}
OMP: pid 7093 tid 7174 thread 5 bound to OS proc set {41}
OMP: pid 7093 tid 7225 thread 31 bound to OS proc set {67}
OMP: pid 7093 tid 7217 thread 27 bound to OS proc set {63}
OMP: pid 7007 tid 7183 thread 9 bound to OS proc set {9}
OMP: pid 7007 tid 7233 thread 34 bound to OS proc set {34}
OMP: pid 7007 tid 7175 thread 5 bound to OS proc set {5}
OMP: pid 7093 tid 7210 thread 23 bound to OS proc set {59}
OMP: pid 7007 tid 7193 thread 14 bound to OS proc set {14}
OMP: pid 7007 tid 7177 thread 6 bound to OS proc set {6}
OMP: pid 7007 tid 7215 thread 25 bound to OS proc set {25}
OMP: pid 7007 tid 7209 thread 22 bound to OS proc set {22}
OMP: pid 7093 tid 7223 thread 30 bound to OS proc set {66}
OMP: pid 7093 tid 7216 thread 26 bound to OS proc set {62}
OMP: pid 7093 tid 7180 thread 8 bound to OS proc set {44}
OMP: pid 7007 tid 7207 thread 21 bound to OS proc set {21}
OMP: pid 7007 tid 7218 thread 26 bound to OS proc set {26}
OMP: pid 7093 tid 7176 thread 6 bound to OS proc set {42}
OMP: pid 7093 tid 7214 thread 25 bound to OS proc set {61}
OMP: pid 7007 tid 7211 thread 23 bound to OS proc set {23}
OMP: pid 7007 tid 7228 thread 31 bound to OS proc set {31}
OMP: pid 7093 tid 7221 thread 29 bound to OS proc set {65}
OMP: pid 7093 tid 7208 thread 22 bound to OS proc set {58}
OMP: pid 7007 tid 7224 thread 29 bound to OS proc set {29}
OMP: pid 7093 tid 7234 thread 35 bound to OS proc set {71}
OMP: pid 7093 tid 7232 thread 34 bound to OS proc set {70}
OMP: pid 7093 tid 7190 thread 13 bound to OS proc set {49}
OMP: pid 7093 tid 7198 thread 17 bound to OS proc set {53}
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 11:25:58 2025: Initialization Finished
Wed Apr 9 11:25:58 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 0.0852 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0904 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0907 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0906 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0904 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0907 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0905 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0908 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0925 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0908 4000000
110 110.00 -1.166051879209 -1.210195275012 0.044143395802 341.5086 0.0909 4000000
120 120.00 -1.166052367930 -1.210632240444 0.044579872514 344.8853 0.0910 4000000
130 130.00 -1.166050883211 -1.207441805038 0.041390921827 320.2145 0.0910 4000000
140 140.00 -1.166048616998 -1.203012550484 0.036963933486 285.9658 0.0910 4000000
150 150.00 -1.166047693424 -1.200891321374 0.034843627950 269.5624 0.0908 4000000
160 160.00 -1.166049029996 -1.202522887751 0.036473857755 282.1744 0.0903 4000000
170 170.00 -1.166051131650 -1.205912704565 0.039861572915 308.3829 0.0898 4000000
180 180.00 -1.166051979770 -1.207816976659 0.041764996889 323.1085 0.0898 4000000
190 190.00 -1.166051015519 -1.206849647178 0.040798631658 315.6323 0.0900 4000000
200 200.00 -1.166049335865 -1.204436376274 0.038387040409 296.9754 0.0902 4000000
210 210.00 -1.166048631208 -1.203133657105 0.037085025897 286.9026 0.0908 4000000
220 220.00 -1.166049438519 -1.204061774232 0.038012335713 294.0766 0.0909 4000000
230 230.00 -1.166050709378 -1.206048106029 0.039997396650 309.4337 0.0910 4000000
240 240.00 -1.166051206451 -1.207138388645 0.041087182194 317.8647 0.0911 4000000
250 250.00 -1.166050633585 -1.206521883500 0.040471249916 313.0996 0.0912 4000000
260 260.00 -1.166049667194 -1.205051353739 0.039001686544 301.7305 0.0911 4000000
270 270.00 -1.166049276865 -1.204212240022 0.038162963157 295.2419 0.0899 4000000
280 280.00 -1.166049773682 -1.204637077593 0.038587303911 298.5247 0.0899 4000000
290 290.00 -1.166050539639 -1.205610019272 0.039559479633 306.0458 0.0900 4000000
300 300.00 -1.166050787127 -1.205969342120 0.039918554993 308.8238 0.0910 4000000
310 310.00 -1.166050326093 -1.205323882609 0.039273556516 303.8338 0.0911 4000000
320 320.00 -1.166049654217 -1.204372128076 0.038322473859 296.4759 0.0909 4000000
330 330.00 -1.166049451181 -1.204142555164 0.038093103983 294.7014 0.0911 4000000
340 340.00 -1.166049898742 -1.204950010271 0.038900111529 300.9447 0.0911 4000000
350 350.00 -1.166050528222 -1.206112934867 0.040062406645 309.9366 0.0911 4000000
360 360.00 -1.166050772177 -1.206649050999 0.040598278822 314.0823 0.0911 4000000
370 370.00 -1.166050464849 -1.206163710647 0.040113245799 310.3300 0.0910 4000000
380 380.00 -1.166049929990 -1.205122139536 0.039072209546 302.2761 0.0901 4000000
390 390.00 -1.166049626921 -1.204370074999 0.038320448078 296.4603 0.0906 4000000
400 400.00 -1.166049761806 -1.204401075699 0.038351313893 296.6990 0.0911 4000000
410 410.00 -1.166050147554 -1.205024229740 0.038974082186 301.5170 0.0908 4000000
420 420.00 -1.166050428180 -1.205643668367 0.039593240186 306.3070 0.0900 4000000
430 430.00 -1.166050414540 -1.205805579555 0.039755165016 307.5597 0.0900 4000000
440 440.00 -1.166050193143 -1.205508968570 0.039458775428 305.2667 0.0901 4000000
450 450.00 -1.166049982701 -1.205092749549 0.039042766848 302.0484 0.0899 4000000
460 460.00 -1.166049938752 -1.204894215482 0.038844276730 300.5128 0.0898 4000000
470 470.00 -1.166050035782 -1.204999189595 0.038949153812 301.3241 0.0899 4000000
480 480.00 -1.166050157042 -1.205261291848 0.039211134807 303.3509 0.0898 4000000
490 490.00 -1.166050216400 -1.205484618391 0.039434401991 305.0782 0.0901 4000000
500 500.00 -1.166050206986 -1.205562746268 0.039512539283 305.6827 0.0908 4000000
Wed Apr 9 11:27:28 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 90.9471 90.9471 100.50
loop 1 90.4938 90.4938 100.00
timestep 50 1.8098 90.4905 100.00
position 500 0.0017 0.8282 0.92
velocity 1000 0.0015 1.4964 1.65
redistribute 501 0.0518 25.9467 28.67
atomHalo 501 0.0233 11.6839 12.91
force 501 0.1242 62.2158 68.75
commHalo 1503 0.0024 3.5832 3.96
commReduce 159 0.0007 0.1177 0.13
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 90.9471 1: 90.9487 90.9479 0.0008
loop 0: 90.4938 1: 90.4938 90.4938 0.0000
timestep 0: 90.4905 1: 90.4918 90.4912 0.0007
position 0: 0.8282 1: 0.8493 0.8387 0.0105
velocity 1: 1.4547 0: 1.4964 1.4755 0.0209
redistribute 1: 24.8505 0: 25.9467 25.3986 0.5481
atomHalo 1: 10.6531 0: 11.6839 11.1685 0.5154
force 0: 62.2158 1: 63.4047 62.8102 0.5945
commHalo 1: 2.6596 0: 3.5832 3.1214 0.4618
commReduce 1: 0.0483 0: 0.1177 0.0830 0.0347
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 22.10 atoms/us
---------------------------------------------------
Wed Apr 9 11:27:28 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-418-9654/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1744190753/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/defaults/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/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/orig/oneview_results_1744190753/tools/lprof_npsu_run_0 #
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