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 idp09.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 idp09.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 idp09.benchmarkcenter.megware.com, process 257562)
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 257563)Fri Mar 22 12:28:09 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp09.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=haswell -fno-tree-vectorize -fno-openmp-simd -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: 2024-03-22, 12:28:09
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
Fri Mar 22 12:28:09 2024: Initialization Finished
Fri Mar 22 12:28:09 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 0.0753 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0848 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0849 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0834 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0847 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0838 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0845 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 0.0834 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0849 4000000
Fri Mar 22 12:28:26 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 17.0428 17.0428 102.26
loop 1 16.6658 16.6658 100.00
timestep 10 1.6665 16.6647 99.99
position 100 0.0055 0.5452 3.27
velocity 200 0.0043 0.8579 5.15
redistribute 101 0.0587 5.9310 35.59
atomHalo 101 0.0288 2.9113 17.47
force 101 0.0929 9.3877 56.33
commHalo 303 0.0060 1.8186 10.91
commReduce 39 0.0009 0.0345 0.21
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 17.0421 0: 17.0428 17.0424 0.0003
loop 0: 16.6658 1: 16.6658 16.6658 0.0000
timestep 0: 16.6647 1: 16.6649 16.6648 0.0001
position 0: 0.5452 1: 0.5526 0.5489 0.0037
velocity 0: 0.8579 1: 0.8766 0.8672 0.0094
redistribute 0: 5.9310 1: 5.9800 5.9555 0.0245
atomHalo 1: 1.8790 0: 2.9113 2.3951 0.5161
force 1: 9.3396 0: 9.3877 9.3636 0.0241
commHalo 1: 0.3573 0: 1.8186 1.0880 0.7306
commReduce 1: 0.0141 0: 0.0345 0.0243 0.0102
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 24.00 atoms/us
---------------------------------------------------
Fri Mar 22 12:28:26 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 257563)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 257562)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_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/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_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/171-110-4860/intel/CoMD/run/oneview_runs/compilers/gcc_16/oneview_results_1711106885/tools/lprof_npsu_run_0 #
########################################################################################################################################################################################################
