* 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 7880 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 7966 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 15:50:05 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/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: 2025-04-08, 15:50:05
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: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 7966 tid 7966 thread 0 bound to OS proc set {36}
OMP: pid 7966 tid 8043 thread 3 bound to OS proc set {39}
OMP: pid 7966 tid 8041 thread 2 bound to OS proc set {38}
OMP: pid 7966 tid 8045 thread 4 bound to OS proc set {40}
OMP: pid 7966 tid 8039 thread 1 bound to OS proc set {37}
OMP: pid 7966 tid 8107 thread 35 bound to OS proc set {71}
OMP: pid 7966 tid 8101 thread 32 bound to OS proc set {68}
OMP: pid 7966 tid 8069 thread 16 bound to OS proc set {52}
OMP: pid 7966 tid 8054 thread 8 bound to OS proc set {44}
OMP: pid 7966 tid 8061 thread 12 bound to OS proc set {48}
OMP: pid 7966 tid 8048 thread 5 bound to OS proc set {41}
OMP: pid 7966 tid 8073 thread 18 bound to OS proc set {54}
OMP: pid 7966 tid 8065 thread 14 bound to OS proc set {50}
OMP: pid 7966 tid 8105 thread 34 bound to OS proc set {70}
OMP: pid 7966 tid 8058 thread 10 bound to OS proc set {46}
OMP: pid 7966 tid 8075 thread 19 bound to OS proc set {55}
OMP: pid 7966 tid 8077 thread 20 bound to OS proc set {56}
OMP: pid 7966 tid 8067 thread 15 bound to OS proc set {51}
OMP: pid 7966 tid 8052 thread 7 bound to OS proc set {43}
OMP: pid 7966 tid 8060 thread 11 bound to OS proc set {47}
OMP: pid 7880 tid 7880 thread 0 bound to OS proc set {0}
OMP: pid 7880 tid 8046 thread 4 bound to OS proc set {4}
OMP: pid 7880 tid 8040 thread 1 bound to OS proc set {1}
OMP: pid 7880 tid 8044 thread 3 bound to OS proc set {3}
OMP: pid 7880 tid 8042 thread 2 bound to OS proc set {2}
OMP: pid 7880 tid 8049 thread 6 bound to OS proc set {6}
OMP: pid 7880 tid 8102 thread 32 bound to OS proc set {32}
OMP: pid 7880 tid 8070 thread 16 bound to OS proc set {16}
OMP: pid 7880 tid 8108 thread 35 bound to OS proc set {35}
OMP: pid 7880 tid 8062 thread 12 bound to OS proc set {12}
OMP: pid 7880 tid 8053 thread 8 bound to OS proc set {8}
OMP: pid 7880 tid 8104 thread 33 bound to OS proc set {33}
OMP: pid 7880 tid 8072 thread 17 bound to OS proc set {17}
OMP: pid 7880 tid 8064 thread 13 bound to OS proc set {13}
OMP: pid 7880 tid 8055 thread 9 bound to OS proc set {9}
OMP: pid 7880 tid 8059 thread 11 bound to OS proc set {11}
OMP: pid 7880 tid 8076 thread 19 bound to OS proc set {19}
OMP: pid 7880 tid 8068 thread 15 bound to OS proc set {15}
OMP: pid 7880 tid 8106 thread 34 bound to OS proc set {34}
OMP: pid 7880 tid 8078 thread 20 bound to OS proc set {20}
OMP: pid 7880 tid 8080 thread 21 bound to OS proc set {21}
OMP: pid 7880 tid 8082 thread 22 bound to OS proc set {22}
OMP: pid 7966 tid 8093 thread 28 bound to OS proc set {64}
OMP: pid 7966 tid 8050 thread 6 bound to OS proc set {42}
OMP: pid 7966 tid 8085 thread 24 bound to OS proc set {60}
OMP: pid 7966 tid 8099 thread 31 bound to OS proc set {67}
OMP: pid 7966 tid 8103 thread 33 bound to OS proc set {69}
OMP: pid 7966 tid 8071 thread 17 bound to OS proc set {53}
OMP: pid 7966 tid 8063 thread 13 bound to OS proc set {49}
OMP: pid 7966 tid 8089 thread 26 bound to OS proc set {62}
OMP: pid 7966 tid 8091 thread 27 bound to OS proc set {63}
OMP: pid 7966 tid 8097 thread 30 bound to OS proc set {66}
OMP: pid 7966 tid 8083 thread 23 bound to OS proc set {59}
OMP: pid 7966 tid 8056 thread 9 bound to OS proc set {45}
OMP: pid 7966 tid 8087 thread 25 bound to OS proc set {61}
OMP: pid 7966 tid 8095 thread 29 bound to OS proc set {65}
OMP: pid 7966 tid 8079 thread 21 bound to OS proc set {57}
OMP: pid 7966 tid 8081 thread 22 bound to OS proc set {58}
OMP: pid 7880 tid 8100 thread 31 bound to OS proc set {31}
OMP: pid 7880 tid 8094 thread 28 bound to OS proc set {28}
OMP: pid 7880 tid 8086 thread 24 bound to OS proc set {24}
OMP: pid 7880 tid 8066 thread 14 bound to OS proc set {14}
OMP: pid 7880 tid 8088 thread 25 bound to OS proc set {25}
OMP: pid 7880 tid 8074 thread 18 bound to OS proc set {18}
OMP: pid 7880 tid 8090 thread 26 bound to OS proc set {26}
OMP: pid 7880 tid 8092 thread 27 bound to OS proc set {27}
OMP: pid 7880 tid 8098 thread 30 bound to OS proc set {30}
OMP: pid 7880 tid 8096 thread 29 bound to OS proc set {29}
OMP: pid 7880 tid 8047 thread 5 bound to OS proc set {5}
OMP: pid 7880 tid 8084 thread 23 bound to OS proc set {23}
OMP: pid 7880 tid 8051 thread 7 bound to OS proc set {7}
OMP: pid 7880 tid 8057 thread 10 bound to OS proc set {10}
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 15:50:06 2025: Initialization Finished
Tue Apr 8 15:50:06 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 0.0847 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0891 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0895 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0891 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0890 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0893 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0895 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0897 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0899 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0899 4000000
Tue Apr 8 15:50:24 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 18.2534 18.2534 102.58
loop 1 17.7950 17.7950 100.00
timestep 10 1.7794 17.7944 100.00
position 100 0.0017 0.1699 0.95
velocity 200 0.0015 0.2907 1.63
redistribute 101 0.0510 5.1557 28.97
atomHalo 101 0.0229 2.3111 12.99
force 101 0.1219 12.3097 69.17
commHalo 303 0.0025 0.7428 4.17
commReduce 39 0.0006 0.0215 0.12
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 18.2529 0: 18.2534 18.2532 0.0002
loop 0: 17.7950 1: 17.7950 17.7950 0.0000
timestep 0: 17.7944 1: 17.7946 17.7945 0.0001
position 1: 0.1644 0: 0.1699 0.1671 0.0027
velocity 0: 0.2907 1: 0.2935 0.2921 0.0014
redistribute 1: 5.0184 0: 5.1557 5.0870 0.0686
atomHalo 1: 2.1971 0: 2.3111 2.2541 0.0570
force 0: 12.3097 1: 12.4697 12.3897 0.0800
commHalo 1: 0.5205 0: 0.7428 0.6316 0.1112
commReduce 1: 0.0020 0: 0.0215 0.0117 0.0098
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 22.48 atoms/us
---------------------------------------------------
Tue Apr 8 15:50:24 2025: CoMD Ending
Your experiment path is /beegfs/hackathon/users/eoseret/qaas_runs_CPU_8360Y/174-411-9946/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/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/defaults/orig/oneview_results_1744120201/tools/lprof_npsu_run_0 #
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