options

Executable Output


* Info: Detected 2 Lprof instances in o401: 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 o401

* Info: Process launched (host o401, process 245039)
* Info: Process launched (host o401, process 245040)Fri Apr 26 23:37:30 2024: Starting Initialization


Mini-Application Name    : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
  hostname: o401
  kernel name: 'Linux'
  kernel release: '4.18.0-477.27.1.el8_8.x86_64'
  processor: 'x86_64'
Build:
  CC: '/opt/intel/oneapi/mpi/2021.12/bin/mpiicc'
  compiler version: 'unknown'
  CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -g -grecord-gcc-switches -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
  LDFLAGS: ' '
  using MPI: true
  Threading: OpenMP (56 threads) 
  Double Precision: true
Run Date/Time: 2024-04-26, 23:37:30

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 : -1.166063303464, atom count : 4000000 

Fri Apr 26 23:37:31 2024: Initialization Finished

Fri Apr 26 23:37:31 2024: Starting simulation

#                                                                                         Performance
#  Loop   Time(fs)       Total Energy   Potential Energy     Kinetic Energy  Temperature   (us/atom)     # Atoms
      0       0.00    -1.166063303464    -1.243619295064     0.077555991600     600.0000     0.0000      4000000
     10      10.00    -1.166059650500    -1.233157709949     0.067098059449     519.0938     0.0917      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.0937      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.0925      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.0922      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.0922      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.0923      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.0923      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.0924      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.0925      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.0926      4000000
Fri Apr 26 23:37:50 2024: Ending simulation



Simulation Validation:
  Initial energy  : -1.166063303464
  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      19.1488       19.1488      103.56
loop                       1      18.4910       18.4910      100.00
timestep                  10       1.8491       18.4906      100.00
  position               100       0.0058        0.5806        3.14
  velocity               200       0.0053        1.0578        5.72
  redistribute           101       0.0606        6.1229       33.11
    atomHalo             101       0.0248        2.5092       13.57
  force                  101       0.1075       10.8552       58.71
commHalo                 303       0.0024        0.7163        3.87
commReduce                39       0.0000        0.0006        0.00

Timing Statistics Across 2 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                1:   19.1487       0:   19.1488     19.1487      0.0000
loop                 0:   18.4910       1:   18.4911     18.4911      0.0000
timestep             0:   18.4906       1:   18.4907     18.4907      0.0001
  position           1:    0.5693       0:    0.5806      0.5749      0.0056
  velocity           1:    1.0079       0:    1.0578      1.0329      0.0250
  redistribute       0:    6.1229       1:    8.9016      7.5123      1.3894
    atomHalo         0:    2.5092       1:    5.3084      3.9088      1.3996
  force              1:    7.8002       0:   10.8552      9.3277      1.5275
commHalo             0:    0.7163       1:    3.5378      2.1270      1.4108
commReduce           0:    0.0006       1:    0.3660      0.1833      0.1827

---------------------------------------------------
 Average atom update rate:       0.09 us/atom/task
---------------------------------------------------


---------------------------------------------------
 Average all atom update rate:   0.05 us/atom
---------------------------------------------------


---------------------------------------------------
 Average atom rate:             21.63 atoms/us
---------------------------------------------------

Fri Apr 26 23:37:50 2024: CoMD Ending


* Info: Process finished (host o401, process 245040)
* Info: Process finished (host o401, process 245039)

Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0

To display your profiling results:
#########################################################################################################################################################################################################
#    LEVEL    |     REPORT     |                                                                                COMMAND                                                                                 #
#########################################################################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1714167446/tools/lprof_npsu_run_0  #
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