* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2502812)
* Info: Process launched (host o405, process 2502815)Thu Apr 18 02:55:27 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 02:55:27
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 : -1.166063303588, atom count : 4000000
Thu Apr 18 02:55:32 2024: Initialization Finished
Thu Apr 18 02:55:32 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303588 -1.243619295188 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709948 0.067098059449 519.0938 1.9950 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 2.4643 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 2.5731 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 2.5973 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 2.6038 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 2.6027 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 2.5989 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 2.5931 4000000
90 90.00 -1.166048006780 -1.203820491598 0.037772484818 292.2210 2.5879 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 2.5820 4000000
Thu Apr 18 03:03:56 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303588
Final energy : -1.166049793505
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 508.8474 508.8474 100.97
loop 1 503.9610 503.9610 100.00
timestep 10 50.3960 503.9597 100.00
position 100 0.0174 1.7406 0.35
velocity 200 0.0167 3.3386 0.66
redistribute 101 0.1319 13.3245 2.64
atomHalo 101 0.0285 2.8744 0.57
force 101 4.8419 489.0307 97.04
commHalo 303 0.0028 0.8626 0.17
commReduce 39 0.0023 0.0896 0.02
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 508.8474 1: 508.8639 508.8556 0.0082
loop 1: 503.9609 0: 503.9610 503.9610 0.0000
timestep 0: 503.9597 1: 503.9599 503.9598 0.0001
position 0: 1.7406 1: 1.7436 1.7421 0.0015
velocity 1: 3.3279 0: 3.3386 3.3333 0.0054
redistribute 0: 13.3245 1: 13.6263 13.4754 0.1509
atomHalo 0: 2.8744 1: 3.2908 3.0826 0.2082
force 1: 488.7020 0: 489.0307 488.8664 0.1643
commHalo 0: 0.8626 1: 1.2811 1.0718 0.2093
commReduce 1: 0.0533 0: 0.0896 0.0715 0.0182
---------------------------------------------------
Average atom update rate: 2.52 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 1.26 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 0.79 atoms/us
---------------------------------------------------
Thu Apr 18 03:03:56 2024: CoMD Ending
* Info: Process finished (host o405, process 2502812)
* Info: Process finished (host o405, process 2502815)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/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/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_0 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2502951)
* Info: Process launched (host o405, process 2502953)Thu Apr 18 03:04:08 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (2 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:04:08
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 : -1.166063304092, atom count : 4000000
Thu Apr 18 03:04:11 2024: Initialization Finished
Thu Apr 18 03:04:11 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063304092 -1.243619295692 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 1.0325 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 1.2658 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.3203 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 1.3341 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.3363 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.3348 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.3332 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 1.3301 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 1.3283 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 1.3243 4000000
Thu Apr 18 03:08:30 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063304092
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 1 261.5800 261.5800 101.08
loop 1 258.7926 258.7926 100.00
timestep 10 25.8791 258.7913 100.00
position 100 0.0102 1.0217 0.39
velocity 200 0.0098 1.9543 0.76
redistribute 101 0.1077 10.8811 4.20
atomHalo 101 0.0349 3.5245 1.36
force 101 2.4425 246.6896 95.32
commHalo 303 0.0040 1.2213 0.47
commReduce 39 0.0025 0.0986 0.04
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 261.5800 1: 261.5811 261.5806 0.0006
loop 0: 258.7926 1: 258.7926 258.7926 0.0000
timestep 0: 258.7913 1: 258.7916 258.7914 0.0001
position 1: 1.0181 0: 1.0217 1.0199 0.0018
velocity 1: 1.9476 0: 1.9543 1.9509 0.0033
redistribute 0: 10.8811 1: 10.9569 10.9190 0.0379
atomHalo 1: 3.4794 0: 3.5245 3.5019 0.0226
force 1: 246.6322 0: 246.6896 246.6609 0.0287
commHalo 1: 1.0152 0: 1.2213 1.1183 0.1030
commReduce 1: 0.0237 0: 0.0986 0.0612 0.0375
---------------------------------------------------
Average atom update rate: 1.29 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.65 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.55 atoms/us
---------------------------------------------------
Thu Apr 18 03:08:30 2024: CoMD Ending
* Info: Process finished (host o405, process 2502951)
* Info: Process finished (host o405, process 2502953)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1
To display your profiling results:
######################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_1 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2503066)
* Info: Process launched (host o405, process 2503068)Thu Apr 18 03:08:43 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (4 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:08:43
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 : -1.166063303067, atom count : 4000000
Thu Apr 18 03:08:44 2024: Initialization Finished
Thu Apr 18 03:08:44 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303067 -1.243619294667 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650499 -1.233157709949 0.067098059449 519.0938 0.5420 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.6589 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.6851 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.6900 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.6930 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.6933 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.6923 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.6902 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.6876 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.6879 4000000
Thu Apr 18 03:10:59 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303067
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 1 136.1376 136.1376 101.29
loop 1 134.4060 134.4060 100.00
timestep 10 13.4405 134.4046 100.00
position 100 0.0063 0.6258 0.47
velocity 200 0.0060 1.1949 0.89
redistribute 101 0.0945 9.5482 7.10
atomHalo 101 0.0375 3.7873 2.82
force 101 1.2272 123.9424 92.21
commHalo 303 0.0038 1.1484 0.85
commReduce 39 0.0008 0.0314 0.02
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 136.1376 1: 136.1387 136.1381 0.0005
loop 0: 134.4060 1: 134.4060 134.4060 0.0000
timestep 0: 134.4046 1: 134.4049 134.4048 0.0001
position 0: 0.6258 1: 0.6266 0.6262 0.0004
velocity 0: 1.1949 1: 1.1955 1.1952 0.0003
redistribute 0: 9.5482 1: 9.6497 9.5990 0.0507
atomHalo 0: 3.7873 1: 3.9087 3.8480 0.0607
force 1: 123.8202 0: 123.9424 123.8813 0.0611
commHalo 0: 1.1484 1: 1.2473 1.1978 0.0494
commReduce 0: 0.0314 1: 0.0477 0.0396 0.0082
---------------------------------------------------
Average atom update rate: 0.67 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.34 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.98 atoms/us
---------------------------------------------------
Thu Apr 18 03:10:59 2024: CoMD Ending
* Info: Process finished (host o405, process 2503066)
* Info: Process finished (host o405, process 2503068)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2
To display your profiling results:
######################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_2 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2503198)
* Info: Process launched (host o405, process 2503200)Thu Apr 18 03:11:12 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:11:12
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 : -1.166063303663, atom count : 4000000
Thu Apr 18 03:11:13 2024: Initialization Finished
Thu Apr 18 03:11:13 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303663 -1.243619295263 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.2979 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.3578 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.3623 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.3653 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.3661 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.3660 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.3656 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.3647 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.3640 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.3630 4000000
Thu Apr 18 03:12:25 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303663
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 72.6737 72.6737 101.70
loop 1 71.4557 71.4557 100.00
timestep 10 7.1455 71.4546 100.00
position 100 0.0049 0.4867 0.68
velocity 200 0.0047 0.9440 1.32
redistribute 101 0.0749 7.5677 10.59
atomHalo 101 0.0303 3.0653 4.29
force 101 0.6232 62.9467 88.09
commHalo 303 0.0031 0.9535 1.33
commReduce 39 0.0005 0.0185 0.03
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 72.6737 1: 72.6743 72.6740 0.0003
loop 1: 71.4557 0: 71.4557 71.4557 0.0000
timestep 0: 71.4546 1: 71.4548 71.4547 0.0001
position 1: 0.4843 0: 0.4867 0.4855 0.0012
velocity 1: 0.9356 0: 0.9440 0.9398 0.0042
redistribute 0: 7.5677 1: 7.6683 7.6180 0.0503
atomHalo 0: 3.0653 1: 3.1169 3.0911 0.0258
force 1: 62.8672 0: 62.9467 62.9070 0.0397
commHalo 1: 0.9280 0: 0.9535 0.9407 0.0128
commReduce 1: 0.0153 0: 0.0185 0.0169 0.0016
---------------------------------------------------
Average atom update rate: 0.36 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.18 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 5.60 atoms/us
---------------------------------------------------
Thu Apr 18 03:12:25 2024: CoMD Ending
* Info: Process finished (host o405, process 2503200)
* Info: Process finished (host o405, process 2503198)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3
To display your profiling results:
######################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_3 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2503348)
* Info: Process launched (host o405, process 2503350)Thu Apr 18 03:12:37 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:12:37
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 : -1.166063303487, atom count : 4000000
Thu Apr 18 03:12:38 2024: Initialization Finished
Thu Apr 18 03:12:38 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303487 -1.243619295087 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1775 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.2078 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.2073 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.2063 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.2066 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.2065 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.2063 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.2058 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.2056 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.2053 4000000
Thu Apr 18 03:13:18 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303487
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 41.6661 41.6661 102.37
loop 1 40.7019 40.7019 100.00
timestep 10 4.0701 40.7008 100.00
position 100 0.0049 0.4857 1.19
velocity 200 0.0046 0.9188 2.26
redistribute 101 0.0728 7.3500 18.06
atomHalo 101 0.0308 3.1153 7.65
force 101 0.3191 32.2266 79.18
commHalo 303 0.0030 0.9111 2.24
commReduce 39 0.0019 0.0725 0.18
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 41.6661 1: 41.6661 41.6661 0.0000
loop 0: 40.7019 0: 40.7019 40.7019 0.0000
timestep 0: 40.7008 1: 40.7010 40.7009 0.0001
position 1: 0.4850 0: 0.4857 0.4854 0.0003
velocity 1: 0.9148 0: 0.9188 0.9168 0.0020
redistribute 0: 7.3500 1: 7.4187 7.3844 0.0344
atomHalo 0: 3.1153 1: 3.1725 3.1439 0.0286
force 1: 32.1645 0: 32.2266 32.1955 0.0310
commHalo 0: 0.9111 1: 0.9654 0.9383 0.0272
commReduce 1: 0.0074 0: 0.0725 0.0399 0.0325
---------------------------------------------------
Average atom update rate: 0.20 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.10 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 9.83 atoms/us
---------------------------------------------------
Thu Apr 18 03:13:18 2024: CoMD Ending
* Info: Process finished (host o405, process 2503350)
* Info: Process finished (host o405, process 2503348)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4
To display your profiling results:
######################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_4 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2503565)
* Info: Process launched (host o405, process 2503567)Thu Apr 18 03:13:30 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:13:30
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 : -1.166063303522, atom count : 4000000
Thu Apr 18 03:13:31 2024: Initialization Finished
Thu Apr 18 03:13:31 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303522 -1.243619295122 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1253 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1421 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1426 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1428 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1431 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1435 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1435 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1432 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1430 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1427 4000000
Thu Apr 18 03:13:59 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303522
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 29.1259 29.1259 103.14
loop 1 28.2404 28.2404 100.00
timestep 10 2.8239 28.2392 100.00
position 100 0.0053 0.5348 1.89
velocity 200 0.0047 0.9475 3.36
redistribute 101 0.0879 8.8819 31.45
atomHalo 101 0.0391 3.9496 13.99
force 101 0.1789 18.0645 63.97
commHalo 303 0.0031 0.9281 3.29
commReduce 39 0.0001 0.0040 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 29.1259 1: 29.1268 29.1264 0.0004
loop 1: 28.2404 0: 28.2404 28.2404 0.0000
timestep 0: 28.2392 1: 28.2394 28.2393 0.0001
position 1: 0.5336 0: 0.5348 0.5342 0.0006
velocity 1: 0.9274 0: 0.9475 0.9375 0.0101
redistribute 0: 8.8819 1: 8.9265 8.9042 0.0223
atomHalo 0: 3.9496 1: 4.0149 3.9822 0.0327
force 1: 18.0366 0: 18.0645 18.0505 0.0139
commHalo 0: 0.9281 1: 1.0166 0.9724 0.0443
commReduce 0: 0.0040 1: 0.0614 0.0327 0.0287
---------------------------------------------------
Average atom update rate: 0.14 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.07 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 14.16 atoms/us
---------------------------------------------------
Thu Apr 18 03:13:59 2024: CoMD Ending
* Info: Process finished (host o405, process 2503567)
* Info: Process finished (host o405, process 2503565)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5
To display your profiling results:
######################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
######################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_5 #
######################################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node o405
* Info: Process launched (host o405, process 2503907)
* Info: Process launched (host o405, process 2503909)Thu Apr 18 03:14:13 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o405
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.8.0/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=sapphirerapids -mprefer-vector-width=512 -flto -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2024-04-18, 03:14:13
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
Thu Apr 18 03:14:14 2024: Initialization Finished
Thu Apr 18 03:14:14 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 0.1020 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1096 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1088 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1087 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1092 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1086 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1094 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1085 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1095 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1097 4000000
Thu Apr 18 03:14:36 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 22.5357 22.5357 103.95
loop 1 21.6790 21.6790 100.00
timestep 10 2.1678 21.6776 99.99
position 100 0.0056 0.5634 2.60
velocity 200 0.0048 0.9696 4.47
redistribute 101 0.0857 8.6545 39.92
atomHalo 101 0.0447 4.5133 20.82
force 101 0.1140 11.5134 53.11
commHalo 303 0.0083 2.5097 11.58
commReduce 39 0.0035 0.1381 0.64
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 22.5357 1: 22.5364 22.5360 0.0004
loop 0: 21.6790 1: 21.6790 21.6790 0.0000
timestep 0: 21.6776 1: 21.6780 21.6778 0.0002
position 1: 0.5609 0: 0.5634 0.5621 0.0013
velocity 1: 0.9694 0: 0.9696 0.9695 0.0001
redistribute 0: 8.6545 1: 8.7705 8.7125 0.0580
atomHalo 1: 3.8685 0: 4.5133 4.1909 0.3224
force 0: 11.5134 1: 11.5203 11.5168 0.0035
commHalo 1: 0.8602 0: 2.5097 1.6849 0.8248
commReduce 1: 0.0011 0: 0.1381 0.0696 0.0685
---------------------------------------------------
Average atom update rate: 0.11 us/atom/task
---------------------------------------------------
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Average all atom update rate: 0.05 us/atom
---------------------------------------------------
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Average atom rate: 18.45 atoms/us
---------------------------------------------------
Thu Apr 18 03:14:36 2024: CoMD Ending
* Info: Process finished (host o405, process 2503907)
* Info: Process finished (host o405, process 2503909)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-172-4338/intel/CoMD/run/oneview_runs/compilers/gcc_14/oneview_results_scal/tools/lprof_npsu_run_6 #
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