options

Executable Output

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 17097)
* Info: Process launched (host gmz16.benchmarkcenter.megware.com, process 17098)Wed Feb 21 10:25:31 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 -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, 10:25:31

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 10:25:31 2024: Initialization Finished

Wed Feb 21 10:25:31 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     0.0560      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.0631      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.0632      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.0628      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.0630      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.0595      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.0539      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.0537      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.0540      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.0538      4000000
Wed Feb 21 10:25:43 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      12.0136       12.0136      103.03
loop                       1      11.6602       11.6602      100.00
timestep                  10       1.1659       11.6595       99.99
  position               100       0.0013        0.1348        1.16
  velocity               200       0.0011        0.2223        1.91
  redistribute           101       0.0659        6.6550       57.07
    atomHalo             101       0.0318        3.2088       27.52
  force                  101       0.0464        4.6891       40.21
commHalo                 303       0.0060        1.8321       15.71
commReduce                39       0.0013        0.0515        0.44

Timing Statistics Across 2 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                0:   12.0136       1:   12.0137     12.0137      0.0001
loop                 0:   11.6602       1:   11.6602     11.6602      0.0000
timestep             0:   11.6595       1:   11.6599     11.6597      0.0002
  position           0:    0.1348       1:    0.1433      0.1390      0.0043
  velocity           0:    0.2223       1:    0.2483      0.2353      0.0130
  redistribute       0:    6.6550       1:    6.6780      6.6665      0.0115
    atomHalo         1:    1.8361       0:    3.2088      2.5225      0.6864
  force              1:    4.6797       0:    4.6891      4.6844      0.0047
commHalo             1:    0.1098       0:    1.8321      0.9710      0.8612
commReduce           1:    0.0026       0:    0.0515      0.0270      0.0244

---------------------------------------------------
 Average atom update rate:       0.06 us/atom/task
---------------------------------------------------


---------------------------------------------------
 Average all atom update rate:   0.03 us/atom
---------------------------------------------------


---------------------------------------------------
 Average atom rate:             34.31 atoms/us
---------------------------------------------------

Wed Feb 21 10:25:43 2024: CoMD Ending


* Info: Process finished (host gmz16.benchmarkcenter.megware.com, process 17097)
* Warning: (host gmz16.benchmarkcenter.megware.com, process 17097) Observed more threads (97) than expected (96): in case of high IO overhead or suspicious profile, rerun with maximum-threads-per-process=97.

* Info: Process finished (host gmz16.benchmarkcenter.megware.com, process 17098)
* Warning: (host gmz16.benchmarkcenter.megware.com, process 17098) 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'
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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/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/defaults/orig/oneview_results_1708507528/tools/lprof_npsu_run_0  #
##############################################################################################################################################################################################################

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