sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
/bin/sh: module: line 1: syntax error: unexpected end of file
/bin/sh: error importing function definition for `module'
/bin/sh: ml: line 1: syntax error: unexpected end of file
/bin/sh: error importing function definition for `ml'
/bin/sh: _module_raw: line 1: syntax error: unexpected end of file
/bin/sh: error importing function definition for `_module_raw'
/bin/sh: which: line 1: syntax error: unexpected end of file
/bin/sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
* Info: Detected 2 Lprof instances in idp10.benchmarkcenter.megware.com: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Info: Selecting the 'perf-high-ppn' engine for node idp10.benchmarkcenter.megware.com
* Warning: Found no event able to derive walltime: prepending ref-cyclessh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
* Info: Process launched (host idp10.benchmarkcenter.megware.com, process 82724)
* Info: Process launched (host idp10.benchmarkcenter.megware.com, process 82723)Tue Mar 26 21:32:24 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.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 -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (48 threads)
Double Precision: true
Run Date/Time: 2024-03-26, 21:32:24
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
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 : -1.166063303481, atom count : 4000000
Tue Mar 26 21:32:25 2024: Initialization Finished
Tue Mar 26 21:32:25 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303481 -1.243619295081 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0789 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0762 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0765 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0758 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0768 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0767 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0774 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0770 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0767 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0773 4000000
Tue Mar 26 21:32:40 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303481
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 15.9200 15.9200 103.47
loop 1 15.3868 15.3868 100.00
timestep 10 1.5386 15.3857 99.99
position 100 0.0020 0.2020 1.31
velocity 200 0.0020 0.4053 2.63
redistribute 101 0.0598 6.0447 39.29
atomHalo 101 0.0348 3.5187 22.87
force 101 0.0869 8.7787 57.05
commHalo 303 0.0066 1.9965 12.98
commReduce 39 0.0028 0.1074 0.70
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 15.9200 1: 15.9215 15.9207 0.0007
loop 0: 15.3868 1: 15.3868 15.3868 0.0000
timestep 0: 15.3857 1: 15.3861 15.3859 0.0002
position 1: 0.1434 0: 0.2020 0.1727 0.0293
velocity 1: 0.2545 0: 0.4053 0.3299 0.0754
redistribute 0: 6.0447 1: 6.3974 6.2211 0.1763
atomHalo 1: 3.1666 0: 3.5187 3.3427 0.1761
force 1: 8.7171 0: 8.7787 8.7479 0.0308
commHalo 1: 0.6718 0: 1.9965 1.3341 0.6624
commReduce 1: 0.0267 0: 0.1074 0.0670 0.0404
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 26.00 atoms/us
---------------------------------------------------
Tue Mar 26 21:32:40 2024: CoMD Ending
* Info: Process finished (host idp10.benchmarkcenter.megware.com, process 82724)
* Info: Process finished (host idp10.benchmarkcenter.megware.com, process 82723)sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
sh: module: line 1: syntax error: unexpected end of file
sh: error importing function definition for `module'
sh: ml: line 1: syntax error: unexpected end of file
sh: error importing function definition for `ml'
sh: _module_raw: line 1: syntax error: unexpected end of file
sh: error importing function definition for `_module_raw'
sh: which: line 1: syntax error: unexpected end of file
sh: error importing function definition for `which'
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0
To display your profiling results:
########################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
########################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/run/oneview_runs/compilers/gcc_13/oneview_results_1711485141/tools/lprof_npsu_run_0 #
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