options

Executable Output


* Info: Detected 1 Lprof instances in ip-172-31-47-199: 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 ip-172-31-47-199

* Info: "ref-cycles" not supported on ip-172-31-47-199: fallback to "cpu-clock"
* Info: Process launched (host ip-172-31-47-199, process 77944)Fri Dec 15 16:11:28 2023: Starting Initialization


Mini-Application Name    : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
  hostname: ip-172-31-47-199
  kernel name: 'Linux'
  kernel release: '5.15.0-1050-aws'
  processor: 'aarch64'
Build:
  CC: '/home/hbollore/openmpi/arm-23-04/bin/mpicc'
  compiler version: 'gcc (Ubuntu 11.1.0-1ubuntu1~20.04) 11.1.0'
  CFLAGS: '-O3 -mcpu=native -DDO_MPI -O3 -mcpu=native -fno-tree-vectorize -fno-openmp-simd -funroll-loops -larmpl -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -fopenmp -funroll-loops'
  LDFLAGS: ' '
  using MPI: true
  Threading: OpenMP (64 threads) 
  Double Precision: true
Run Date/Time: 2023-12-15, 16:11:28

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 : -1.166063303520, atom count : 4000000 

Fri Dec 15 16:11:28 2023: Initialization Finished

Fri Dec 15 16:11:28 2023: Starting simulation

#                                                                                         Performance
#  Loop   Time(fs)       Total Energy   Potential Energy     Kinetic Energy  Temperature   (us/atom)     # Atoms
      0       0.00    -1.166063303520    -1.243619295120     0.077555991600     600.0000     0.0000      4000000
     10      10.00    -1.166059650500    -1.233157709949     0.067098059449     519.0938     0.0421      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.0454      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.0461      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.0461      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.0465      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.0464      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.0460      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.0460      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.0459      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.0464      4000000
Fri Dec 15 16:11:47 2023: Ending simulation



Simulation Validation:
  Initial energy  : -1.166063303520
  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      18.9300       18.9300      103.58
loop                       1      18.2756       18.2756      100.00
timestep                  10       1.8274       18.2737       99.99
  position               100       0.0016        0.1551        0.85
  velocity               200       0.0014        0.2894        1.58
  redistribute           101       0.0568        5.7384       31.40
    atomHalo             101       0.0218        2.1972       12.02
  force                  101       0.1212       12.2418       66.98
commHalo                 303       0.0016        0.4873        2.67
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:   18.9300       0:   18.9300     18.9300      0.0000
loop                 0:   18.2756       0:   18.2756     18.2756      0.0000
timestep             0:   18.2737       0:   18.2737     18.2737      0.0000
  position           0:    0.1551       0:    0.1551      0.1551      0.0000
  velocity           0:    0.2894       0:    0.2894      0.2894      0.0000
  redistribute       0:    5.7384       0:    5.7384      5.7384      0.0000
    atomHalo         0:    2.1972       0:    2.1972      2.1972      0.0000
  force              0:   12.2418       0:   12.2418     12.2418      0.0000
commHalo             0:    0.4873       0:    0.4873      0.4873      0.0000
commReduce           0:    0.0000       0:    0.0000      0.0000      0.0000

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


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


---------------------------------------------------
 Average atom rate:             21.89 atoms/us
---------------------------------------------------

Fri Dec 15 16:11:47 2023: CoMD Ending


* Info: Process finished (host ip-172-31-47-199, process 77944)

Your experiment path is /home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0

To display your profiling results:
###############################################################################################################################################################################################
#    LEVEL    |     REPORT     |                                                                           COMMAND                                                                            #
###############################################################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/home/hbollore/qaas-runs/170-265-5545/intel/CoMD/run/oneview_runs/compilers/gcc_4/oneview_results_1702656686/tools/lprof_npsu_run_0  #
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