* 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 25896 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 25981 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}
Tue Apr 8 16:13:17 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: 2025-04-08, 16:13:17
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: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 25981 tid 25981 thread 0 bound to OS proc set {36}
OMP: pid 25981 tid 26060 thread 4 bound to OS proc set {40}
OMP: pid 25981 tid 26056 thread 2 bound to OS proc set {38}
OMP: pid 25981 tid 26122 thread 35 bound to OS proc set {71}
OMP: pid 25981 tid 26116 thread 32 bound to OS proc set {68}
OMP: pid 25981 tid 26084 thread 16 bound to OS proc set {52}
OMP: pid 25981 tid 26068 thread 8 bound to OS proc set {44}
OMP: pid 25981 tid 26054 thread 1 bound to OS proc set {37}
OMP: pid 25981 tid 26076 thread 12 bound to OS proc set {48}
OMP: pid 25981 tid 26070 thread 9 bound to OS proc set {45}
OMP: pid 25981 tid 26074 thread 11 bound to OS proc set {47}
OMP: pid 25896 tid 25896 thread 0 bound to OS proc set {0}
OMP: pid 25981 tid 26066 thread 7 bound to OS proc set {43}
OMP: pid 25981 tid 26078 thread 13 bound to OS proc set {49}
OMP: pid 25981 tid 26088 thread 18 bound to OS proc set {54}
OMP: pid 25981 tid 26082 thread 15 bound to OS proc set {51}
OMP: pid 25981 tid 26092 thread 20 bound to OS proc set {56}
OMP: pid 25981 tid 26086 thread 17 bound to OS proc set {53}
OMP: pid 25896 tid 26061 thread 4 bound to OS proc set {4}
OMP: pid 25896 tid 26059 thread 3 bound to OS proc set {3}
OMP: pid 25896 tid 26057 thread 2 bound to OS proc set {2}
OMP: pid 25896 tid 26055 thread 1 bound to OS proc set {1}
OMP: pid 25896 tid 26067 thread 7 bound to OS proc set {7}
OMP: pid 25896 tid 26081 thread 14 bound to OS proc set {14}
OMP: pid 25981 tid 26058 thread 3 bound to OS proc set {39}
OMP: pid 25981 tid 26080 thread 14 bound to OS proc set {50}
OMP: pid 25981 tid 26108 thread 28 bound to OS proc set {64}
OMP: pid 25981 tid 26118 thread 33 bound to OS proc set {69}
OMP: pid 25981 tid 26100 thread 24 bound to OS proc set {60}
OMP: pid 25981 tid 26114 thread 31 bound to OS proc set {67}
OMP: pid 25981 tid 26106 thread 27 bound to OS proc set {63}
OMP: pid 25981 tid 26110 thread 29 bound to OS proc set {65}
OMP: pid 25981 tid 26104 thread 26 bound to OS proc set {62}
OMP: pid 25981 tid 26102 thread 25 bound to OS proc set {61}
OMP: pid 25981 tid 26062 thread 5 bound to OS proc set {41}
OMP: pid 25981 tid 26072 thread 10 bound to OS proc set {46}
OMP: pid 25981 tid 26098 thread 23 bound to OS proc set {59}
OMP: pid 25981 tid 26120 thread 34 bound to OS proc set {70}
OMP: pid 25981 tid 26064 thread 6 bound to OS proc set {42}
OMP: pid 25981 tid 26090 thread 19 bound to OS proc set {55}
OMP: pid 25981 tid 26094 thread 21 bound to OS proc set {57}
OMP: pid 25981 tid 26096 thread 22 bound to OS proc set {58}
OMP: pid 25896 tid 26117 thread 32 bound to OS proc set {32}
OMP: pid 25896 tid 26119 thread 33 bound to OS proc set {33}
OMP: pid 25896 tid 26121 thread 34 bound to OS proc set {34}
OMP: pid 25896 tid 26071 thread 9 bound to OS proc set {9}
OMP: pid 25896 tid 26089 thread 18 bound to OS proc set {18}
OMP: pid 25896 tid 26123 thread 35 bound to OS proc set {35}
OMP: pid 25896 tid 26065 thread 6 bound to OS proc set {6}
OMP: pid 25896 tid 26109 thread 28 bound to OS proc set {28}
OMP: pid 25896 tid 26101 thread 24 bound to OS proc set {24}
OMP: pid 25896 tid 26079 thread 13 bound to OS proc set {13}
OMP: pid 25896 tid 26115 thread 31 bound to OS proc set {31}
OMP: pid 25896 tid 26087 thread 17 bound to OS proc set {17}
OMP: pid 25896 tid 26103 thread 25 bound to OS proc set {25}
OMP: pid 25896 tid 26111 thread 29 bound to OS proc set {29}
OMP: pid 25896 tid 26105 thread 26 bound to OS proc set {26}
OMP: pid 25896 tid 26097 thread 22 bound to OS proc set {22}
OMP: pid 25896 tid 26107 thread 27 bound to OS proc set {27}
OMP: pid 25896 tid 26113 thread 30 bound to OS proc set {30}
OMP: pid 25896 tid 26099 thread 23 bound to OS proc set {23}
OMP: pid 25981 tid 26112 thread 30 bound to OS proc set {66}
OMP: pid 25896 tid 26063 thread 5 bound to OS proc set {5}
OMP: pid 25896 tid 26083 thread 15 bound to OS proc set {15}
OMP: pid 25896 tid 26075 thread 11 bound to OS proc set {11}
OMP: pid 25896 tid 26085 thread 16 bound to OS proc set {16}
OMP: pid 25896 tid 26069 thread 8 bound to OS proc set {8}
OMP: pid 25896 tid 26077 thread 12 bound to OS proc set {12}
OMP: pid 25896 tid 26073 thread 10 bound to OS proc set {10}
OMP: pid 25896 tid 26091 thread 19 bound to OS proc set {19}
OMP: pid 25896 tid 26093 thread 20 bound to OS proc set {20}
OMP: pid 25896 tid 26095 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
Tue Apr 8 16:13:17 2025: Initialization Finished
Tue Apr 8 16:13:17 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 0.0773 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0836 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 0.0843 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0842 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0843 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 0.0843 4000000
Tue Apr 8 16:13:34 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303512
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 17.1501 17.1501 102.67
loop 1 16.7041 16.7041 100.00
timestep 10 1.6704 16.7035 100.00
position 100 0.0019 0.1910 1.14
velocity 200 0.0016 0.3166 1.90
redistribute 101 0.0523 5.2777 31.60
atomHalo 101 0.0229 2.3167 13.87
force 101 0.1092 11.0249 66.00
commHalo 303 0.0024 0.7250 4.34
commReduce 39 0.0007 0.0285 0.17
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 17.1501 1: 17.1515 17.1508 0.0007
loop 0: 16.7041 1: 16.7041 16.7041 0.0000
timestep 0: 16.7035 1: 16.7037 16.7036 0.0001
position 0: 0.1910 1: 0.1946 0.1928 0.0018
velocity 0: 0.3166 1: 0.3259 0.3212 0.0046
redistribute 1: 5.0413 0: 5.2777 5.1595 0.1182
atomHalo 1: 2.1014 0: 2.3167 2.2090 0.1077
force 0: 11.0249 1: 11.2759 11.1504 0.1255
commHalo 1: 0.5575 0: 0.7250 0.6413 0.0837
commReduce 1: 0.0032 0: 0.0285 0.0159 0.0127
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.95 atoms/us
---------------------------------------------------
Tue Apr 8 16:13:34 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/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/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/compilers/icx_7/oneview_results_1744121592/tools/lprof_npsu_run_0 #
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