* Info: Detected 6 Lprof instances in isix02.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_gnr_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 44036 isix02.benchmarkcenter.megware.com {0-42,256-298}
[0] MPI startup(): 1 44032 isix02.benchmarkcenter.megware.com {43-85,299-341}
[0] MPI startup(): 2 44034 isix02.benchmarkcenter.megware.com {86-127,342-383}
[0] MPI startup(): 3 44028 isix02.benchmarkcenter.megware.com {128-170,384-426}
[0] MPI startup(): 4 44049 isix02.benchmarkcenter.megware.com {171-213,427-469}
[0] MPI startup(): 5 44029 isix02.benchmarkcenter.megware.com {214-255,470-511}
Wed Jan 29 10:29:04 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: isix02.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.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 -O3 -march=graniterapids -mprefer-vector-width=256 -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (42 threads)
Double Precision: true
Run Date/Time: 2025-01-29, 10:29:04
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 3
yproc: 2
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
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 : 3, 2, 1
Local boxes : 20, 31, 62 = 38440
Box size : [ 6.0250000000, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0410367171, 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 : -1.166063303459, atom count : 4000000
Wed Jan 29 10:29:04 2025: Initialization Finished
Wed Jan 29 10:29:04 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303459 -1.243619295059 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1076 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0855 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0827 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0813 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0830 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0822 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0819 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0835 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0830 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0833 4000000
Wed Jan 29 10:29:10 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303459
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 6.0333 6.0333 105.41
loop 1 5.7235 5.7235 100.00
timestep 10 0.5722 5.7225 99.98
position 100 0.0005 0.0460 0.80
velocity 200 0.0002 0.0488 0.85
redistribute 101 0.0229 2.3120 40.39
atomHalo 101 0.0126 1.2729 22.24
force 101 0.0338 3.4136 59.64
commHalo 303 0.0018 0.5445 9.51
commReduce 39 0.0009 0.0361 0.63
Timing Statistics Across 6 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 6.0331 5: 6.0350 6.0342 0.0008
loop 1: 5.7235 2: 5.7235 5.7235 0.0000
timestep 0: 5.7225 3: 5.7231 5.7230 0.0003
position 1: 0.0424 3: 0.0462 0.0451 0.0014
velocity 1: 0.0443 5: 0.0491 0.0468 0.0019
redistribute 5: 2.3114 1: 2.3289 2.3187 0.0069
atomHalo 0: 1.2729 1: 1.3165 1.2936 0.0162
force 2: 3.4080 3: 3.4209 3.4136 0.0041
commHalo 1: 0.4373 0: 0.5445 0.5019 0.0359
commReduce 3: 0.0098 5: 0.0630 0.0309 0.0166
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 69.89 atoms/us
---------------------------------------------------
Wed Jan 29 10:29:10 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0
To display your profiling results:
##################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/gcc_3/oneview_results_1738142933/tools/lprof_npsu_run_0 #
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