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Executable Output


* Info: Selecting the 'perf-low-ppn' engine for node turpancomp1

* Info: "ref-cycles" not supported on turpancomp1: fallback to "cpu-clock"
* Info: Process launched (host turpancomp1, process 751921)Thu Mar 21 12:09:53 2024: Starting Initialization


Mini-Application Name    : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
  hostname: turpancomp1
  kernel name: 'Linux'
  kernel release: '4.18.0-477.27.1.el8_8.aarch64'
  processor: 'aarch64'
Build:
  CC: '/usr/local/openmpi/arm/4.1.4-cpu/bin/mpicc'
  compiler version: 'Arm C/C++/Fortran Compiler version 22.1 (build number 12) (based on LLVM 13.0.1)'
  CFLAGS: '-O3 -mcpu=native -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -fopenmp=libomp'
  LDFLAGS: ' '
  using MPI: true
  Threading: OpenMP (80 threads) 
  Double Precision: true
Run Date/Time: 2024-03-21, 12:09:53

Command Line Parameters:
  doeam: 0
  potDir: pots
  potName: Cu_u6.eam
  potType: funcfl
  nx: 100
  ny: 100
  nz: 100
  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        : 4000000
  Min global bounds  : [   0.0000000000,   0.0000000000,   0.0000000000 ]
  Max global bounds  : [ 361.5000000000, 361.5000000000, 361.5000000000 ]

Decomposition data: 
  Processors         :      1,     1,     1
  Local boxes        :     62,    62,    62 =   238328
  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 : -1.166063303501, atom count : 4000000 

Thu Mar 21 12:09:53 2024: Initialization Finished

Thu Mar 21 12:09:53 2024: Starting simulation

#                                                                                         Performance
#  Loop   Time(fs)       Total Energy   Potential Energy     Kinetic Energy  Temperature   (us/atom)     # Atoms
      0       0.00    -1.166063303501    -1.243619295101     0.077555991600     600.0000     0.0000      4000000
     10      10.00    -1.166059650500    -1.233157709949     0.067098059449     519.0938     0.0637      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.0633      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.0624      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.0621      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.0625      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.0621      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.0620      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.0622      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.0621      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.0621      4000000
Thu Mar 21 12:10:18 2024: Ending simulation



Simulation Validation:
  Initial energy  : -1.166063303501
  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      25.6187       25.6187      102.56
loop                       1      24.9801       24.9801      100.00
timestep                  10       2.4979       24.9794      100.00
  position               100       0.0036        0.3624        1.45
  velocity               200       0.0038        0.7565        3.03
  redistribute           101       0.0878        8.8715       35.51
    atomHalo             101       0.0150        1.5166        6.07
  force                  101       0.1509       15.2401       61.01
commHalo                 303       0.0002        0.0682        0.27
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:   25.6187       0:   25.6187     25.6187      0.0000
loop                 0:   24.9801       0:   24.9801     24.9801      0.0000
timestep             0:   24.9794       0:   24.9794     24.9794      0.0000
  position           0:    0.3624       0:    0.3624      0.3624      0.0000
  velocity           0:    0.7565       0:    0.7565      0.7565      0.0000
  redistribute       0:    8.8715       0:    8.8715      8.8715      0.0000
    atomHalo         0:    1.5166       0:    1.5166      1.5166      0.0000
  force              0:   15.2401       0:   15.2401     15.2401      0.0000
commHalo             0:    0.0682       0:    0.0682      0.0682      0.0000
commReduce           0:    0.0000       0:    0.0000      0.0000      0.0000

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


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


---------------------------------------------------
 Average atom rate:             16.01 atoms/us
---------------------------------------------------

Thu Mar 21 12:10:18 2024: CoMD Ending


* Info: Process finished (host turpancomp1, process 751921)
* Info: Dumping samples (host turpancomp1, process 751921)
* Info: Dumping source info for callchain nodes (host turpancomp1, process 751921)
* Info: Building/writing metadata (host turpancomp1)
* Info: Finished collect step (host turpancomp1, process 751921)

Your experiment path is /work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0

To display your profiling results:
#################################################################################################################################################################################################
#    LEVEL    |     REPORT     |                                                                            COMMAND                                                                             #
#################################################################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/work/m23012/camus/qaas-runs/171-101-9075/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1711019391/tools/lprof_npsu_run_0  #
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