options

Executable Output


* Info: Detected 1 Lprof instances in skylake: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting

* Info: Selecting the 'perf-low-ppn' engine for node skylake

* Info: Process launched (host skylake, process 768116)Mon Sep 11 12:05:43 2023: Starting Initialization


Mini-Application Name    : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
  hostname: skylake
  kernel name: 'Linux'
  kernel release: '6.4.1-arch2-1'
  processor: 'unknown'
Build:
  CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
  compiler version: 'icc: remark #10441: The Intel(R) C++ Compiler Classic (ICC) is deprecated and will be removed from product release in the second half of 2023. The Intel(R) oneAPI DPC++/C++ Compiler (ICX) is the recommended compiler moving forward. Please transition to use this compiler. Use '-diag-disable=10441' to disable this message.'
  CFLAGS: '-O3 -march=native -fno-alias -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
  LDFLAGS: ' '
  using MPI: false
  Threading: OpenMP (1 threads) 
  Double Precision: true
Run Date/Time: 2023-09-11, 12:05:43

Command Line Parameters:
  doeam: 0
  potDir: pots
  potName: Cu_u6.eam
  potType: funcfl
  nx: 40
  ny: 40
  nz: 40
  xproc: 1
  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        : 256000
  Min global bounds  : [   0.0000000000,   0.0000000000,   0.0000000000 ]
  Max global bounds  : [ 144.6000000000, 144.6000000000, 144.6000000000 ]

Decomposition data: 
  Processors         :      1,     1,     1
  Local boxes        :     24,    24,    24 =    13824
  Box size           : [   6.0250000000,   6.0250000000,   6.0250000000 ]
  Box factor         : [   1.0410367171,   1.0410367171,   1.0410367171 ] 
  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 : -1.166063303668, atom count : 256000 

Mon Sep 11 12:05:44 2023: Initialization Finished

Mon Sep 11 12:05:44 2023: Starting simulation

#                                                                                         Performance
#  Loop   Time(fs)       Total Energy   Potential Energy     Kinetic Energy  Temperature   (us/atom)     # Atoms
      0       0.00    -1.166063303668    -1.243619295268     0.077555991600     600.0000     0.0000       256000
     10      10.00    -1.166059671303    -1.233152596044     0.067092924741     519.0541     3.0007       256000
     20      20.00    -1.166048444584    -1.208161794319     0.042113349735     325.8035     3.0138       256000
     30      30.00    -1.166037581449    -1.186571716246     0.020534134797     158.8592     2.9914       256000
     40      40.00    -1.166042139511    -1.183655183678     0.017613044167     136.2606     2.9775       256000
     50      50.00    -1.166051731640    -1.193748648207     0.027696916567     214.2729     2.9722       256000
     60      60.00    -1.166054642856    -1.202645604514     0.036590961658     283.0803     2.9715       256000
     70      70.00    -1.166052104338    -1.204856516141     0.038804411803     300.2044     2.9719       256000
     80      80.00    -1.166048785823    -1.203606172709     0.037557386886     290.5569     2.9724       256000
     90      90.00    -1.166048047012    -1.203854970624     0.037806923612     292.4874     2.9733       256000
    100     100.00    -1.166049848389    -1.206925106266     0.040875257877     316.2251     2.9760       256000
Mon Sep 11 12:07:00 2023: Ending simulation



Simulation Validation:
  Initial energy  : -1.166063303668
  Final energy    : -1.166049848389
  eFinal/eInitial : 0.999988
  Final atom count : 256000, no atoms lost


Timings for Rank 0
        Timer        # Calls    Avg/Call (s)   Total (s)    % Loop
___________________________________________________________________
total                      1      77.2728       77.2728      101.22
loop                       1      76.3411       76.3411      100.00
timestep                  10       7.6341       76.3410      100.00
  position               100       0.0019        0.1886        0.25
  velocity               200       0.0022        0.4326        0.57
  redistribute           101       0.0236        2.3885        3.13
    atomHalo             101       0.0105        1.0603        1.39
  force                  101       0.7335       74.0874       97.05
commHalo                 303       0.0008        0.2512        0.33
commReduce                39       0.0000        0.0000        0.00

Timing Statistics Across 1 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                0:   77.2728       0:   77.2728     77.2728      0.0000
loop                 0:   76.3411       0:   76.3411     76.3411      0.0000
timestep             0:   76.3410       0:   76.3410     76.3410      0.0000
  position           0:    0.1886       0:    0.1886      0.1886      0.0000
  velocity           0:    0.4326       0:    0.4326      0.4326      0.0000
  redistribute       0:    2.3885       0:    2.3885      2.3885      0.0000
    atomHalo         0:    1.0603       0:    1.0603      1.0603      0.0000
  force              0:   74.0874       0:   74.0874     74.0874      0.0000
commHalo             0:    0.2512       0:    0.2512      0.2512      0.0000
commReduce           0:    0.0000       0:    0.0000      0.0000      0.0000

---------------------------------------------------
 Average atom update rate:       2.98 us/atom/task
---------------------------------------------------


---------------------------------------------------
 Average all atom update rate:   2.98 us/atom
---------------------------------------------------


---------------------------------------------------
 Average atom rate:              0.34 atoms/us
---------------------------------------------------

Mon Sep 11 12:07:00 2023: CoMD Ending


* Info: Process finished (host skylake, process 768116)

Your experiment path is /home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0

To display your profiling results:
##################################################################################################################################################################################
#    LEVEL    |     REPORT     |                                                                     COMMAND                                                                     #
##################################################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/home/kcamus/qaas_runs/169-442-5776/intel/CoMD/run/oneview_runs/orig/oneview_results_1694426739/tools/lprof_npsu_run_0  #
##################################################################################################################################################################################

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