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'
* Info: Detected 2 Lprof instances in gmz16.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 gmz16.benchmarkcenter.megware.com
* Info: "ref-cycles" not supported on gmz16.benchmarkcenter.megware.com: fallback to "cpu-clock"
* Warning: Found no event able to derive walltime: prepending cpu-clock
* Info: Process launched (host gmz16.benchmarkcenter.megware.com, process 97536)
* Info: Process launched (host gmz16.benchmarkcenter.megware.com, process 97535)Wed Feb 21 10:53:26 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz16.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 -DDO_MPI -O2 -march=znver4 -flto -g -grecord-gcc-switches -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=clang -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (96 threads)
Double Precision: true
Run Date/Time: 2024-02-21, 10:53:26
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 : -1.166063303456, atom count : 4000000
Wed Feb 21 10:53:27 2024: Initialization Finished
Wed Feb 21 10:53:27 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303456 -1.243619295056 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0544 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0603 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0608 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0610 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0607 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0590 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0521 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0518 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0516 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0519 4000000
Wed Feb 21 10:53:38 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303456
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 11.6260 11.6260 103.12
loop 1 11.2744 11.2744 100.00
timestep 10 1.1274 11.2738 99.99
position 100 0.0013 0.1348 1.20
velocity 200 0.0011 0.2279 2.02
redistribute 101 0.0630 6.3676 56.48
atomHalo 101 0.0302 3.0502 27.05
force 101 0.0455 4.5973 40.78
commHalo 303 0.0054 1.6326 14.48
commReduce 39 0.0012 0.0456 0.40
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 11.6260 1: 11.6261 11.6260 0.0000
loop 0: 11.2744 1: 11.2744 11.2744 0.0000
timestep 0: 11.2738 1: 11.2740 11.2739 0.0001
position 0: 0.1348 1: 0.1503 0.1425 0.0078
velocity 0: 0.2279 1: 0.2479 0.2379 0.0100
redistribute 1: 6.3571 0: 6.3676 6.3624 0.0052
atomHalo 1: 1.7963 0: 3.0502 2.4232 0.6270
force 0: 4.5973 1: 4.6052 4.6012 0.0040
commHalo 1: 0.1044 0: 1.6326 0.8685 0.7641
commReduce 1: 0.0047 0: 0.0456 0.0252 0.0204
---------------------------------------------------
Average atom update rate: 0.06 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.03 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 35.48 atoms/us
---------------------------------------------------
Wed Feb 21 10:53:38 2024: CoMD Ending
* Info: Process finished (host gmz16.benchmarkcenter.megware.com, process 97535)
* Info: Process finished (host gmz16.benchmarkcenter.megware.com, process 97536)
* Warning: (host gmz16.benchmarkcenter.megware.com, process 97535) Observed more threads (97) than expected (96): in case of high IO overhead or suspicious profile, rerun with maximum-threads-per-process=97.
* Warning: (host gmz16.benchmarkcenter.megware.com, process 97536) Observed more threads (97) than expected (96): in case of high IO overhead or suspicious profile, rerun with maximum-threads-per-process=97.
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 /beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/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/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/run/oneview_runs/compilers/aocc_13/oneview_results_1708509203/tools/lprof_npsu_run_0 #
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