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'
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 82470)
* Info: Process launched (host idp10.benchmarkcenter.megware.com, process 82469)Tue Mar 26 21:31:47 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 -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
  LDFLAGS: ' '
  using MPI: true
  Threading: OpenMP (48 threads) 
  Double Precision: true
Run Date/Time: 2024-03-26, 21:31:47

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 21:31:47 2024: Initialization Finished

Tue Mar 26 21:31:47 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     0.0731      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.0668      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.0667      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.0671      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.0672      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.0668      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.0672      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.0671      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.0670      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.0670      4000000
Tue Mar 26 21:32:01 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      13.9927       13.9927      103.48
loop                       1      13.5219       13.5219      100.00
timestep                  10       1.3521       13.5212       99.99
  position               100       0.0016        0.1584        1.17
  velocity               200       0.0016        0.3183        2.35
  redistribute           101       0.0492        4.9699       36.75
    atomHalo             101       0.0251        2.5356       18.75
  force                  101       0.0811        8.1948       60.60
commHalo                 303       0.0027        0.8160        6.03
commReduce                39       0.0007        0.0286        0.21

Timing Statistics Across 2 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                1:   13.9917       0:   13.9927     13.9922      0.0005
loop                 0:   13.5219       1:   13.5219     13.5219      0.0000
timestep             0:   13.5212       1:   13.5216     13.5214      0.0002
  position           0:    0.1584       1:    0.1599      0.1591      0.0008
  velocity           1:    0.3088       0:    0.3183      0.3135      0.0047
  redistribute       0:    4.9699       1:    4.9804      4.9752      0.0053
    atomHalo         0:    2.5356       1:    2.5531      2.5443      0.0088
  force              0:    8.1948       1:    8.2171      8.2060      0.0111
commHalo             0:    0.8160       1:    0.8489      0.8325      0.0164
commReduce           1:    0.0022       0:    0.0286      0.0154      0.0132

---------------------------------------------------
 Average atom update rate:       0.07 us/atom/task
---------------------------------------------------


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


---------------------------------------------------
 Average atom rate:             29.58 atoms/us
---------------------------------------------------

Tue Mar 26 21:32:01 2024: CoMD Ending


* Info: Process finished (host idp10.benchmarkcenter.megware.com, process 82469)
* Info: Process finished (host idp10.benchmarkcenter.megware.com, process 82470)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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/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/icx_2/oneview_results_1711485102/tools/lprof_npsu_run_0  #
#######################################################################################################################################################################################################

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