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 277909)
* Info: Process launched (host o401, process 277910)Sat Apr 27 00:15:09 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 -O3 -xSAPPHIRERAPIDS -flto -g -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: 2024-04-27, 00:15:09

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 

Sat Apr 27 00:15:10 2024: Initialization Finished

Sat Apr 27 00:15:10 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     0.1077      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.1054      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.1041      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.1035      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.1033      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.1034      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.1035      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.1035      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.1035      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.1036      4000000
Sat Apr 27 00:15:31 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      21.5420       21.5420      103.42
loop                       1      20.8290       20.8290      100.00
timestep                  10       2.0829       20.8285      100.00
  position               100       0.0058        0.5836        2.80
  velocity               200       0.0053        1.0521        5.05
  redistribute           101       0.0874        8.8318       42.40
    atomHalo             101       0.0517        5.2254       25.09
  force                  101       0.1009       10.1863       48.90
commHalo                 303       0.0114        3.4489       16.56
commReduce                39       0.0093        0.3643        1.75

Timing Statistics Across 2 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                0:   21.5420       1:   21.5426     21.5423      0.0003
loop                 0:   20.8290       1:   20.8290     20.8290      0.0000
timestep             0:   20.8285       1:   20.8287     20.8286      0.0001
  position           0:    0.5836       1:    0.5935      0.5886      0.0049
  velocity           0:    1.0521       1:    1.0606      1.0563      0.0043
  redistribute       1:    6.2108       0:    8.8318      7.5213      1.3105
    atomHalo         1:    2.5753       0:    5.2254      3.9004      1.3251
  force              0:   10.1863       1:   13.1315     11.6589      1.4726
commHalo             1:    0.7070       0:    3.4489      2.0779      1.3710
commReduce           1:    0.0009       0:    0.3643      0.1826      0.1817

---------------------------------------------------
 Average atom update rate:       0.10 us/atom/task
---------------------------------------------------


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


---------------------------------------------------
 Average atom rate:             19.20 atoms/us
---------------------------------------------------

Sat Apr 27 00:15:31 2024: CoMD Ending


* Info: Process finished (host o401, process 277910)
* Info: Process finished (host o401, process 277909)

Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-7289/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/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/compilers/icx_9/oneview_results_1714169705/tools/lprof_npsu_run_0  #
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