* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117341)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117346)Wed Mar 27 17:48:38 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:48:38
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
Wed Mar 27 17:48:41 2024: Initialization Finished
Wed Mar 27 17:48:41 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 1.1309 4000000
20 20.00 -1.166048438417 -1.208183014318 0.042134575902 325.9677 1.3168 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 1.3528 4000000
40 40.00 -1.166042093135 -1.183625399859 0.017583306724 136.0305 1.3609 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 1.3625 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 1.3622 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 1.3615 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 1.3594 4000000
90 90.00 -1.166048006780 -1.203820491598 0.037772484818 292.2210 1.3578 4000000
100 100.00 -1.166049793505 -1.206862845061 0.040813051556 315.7439 1.3556 4000000
Wed Mar 27 17:53:07 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 1 269.0192 269.0192 100.98
loop 1 266.4079 266.4079 100.00
timestep 10 26.6407 266.4075 100.00
position 100 0.0173 1.7273 0.65
velocity 200 0.0151 3.0151 1.13
redistribute 101 0.0885 8.9394 3.36
atomHalo 101 0.0207 2.0868 0.78
force 101 2.5217 254.6927 95.60
commHalo 303 0.0019 0.5788 0.22
commReduce 39 0.0001 0.0022 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 269.0177 0: 269.0192 269.0184 0.0008
loop 0: 266.4079 1: 266.4079 266.4079 0.0000
timestep 0: 266.4075 1: 266.4076 266.4075 0.0000
position 1: 1.7237 0: 1.7273 1.7255 0.0018
velocity 1: 3.0104 0: 3.0151 3.0128 0.0023
redistribute 0: 8.9394 1: 9.2879 9.1137 0.1742
atomHalo 0: 2.0868 1: 2.4222 2.2545 0.1677
force 1: 254.3082 0: 254.6927 254.5005 0.1922
commHalo 0: 0.5788 1: 0.8798 0.7293 0.1505
commReduce 0: 0.0022 1: 0.0450 0.0236 0.0214
---------------------------------------------------
Average atom update rate: 1.33 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.67 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 1.50 atoms/us
---------------------------------------------------
Wed Mar 27 17:53:07 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117346)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117341)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_0 #
#############################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117426)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117432)Wed Mar 27 17:53:18 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (2 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:53:18
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
Wed Mar 27 17:53:19 2024: Initialization Finished
Wed Mar 27 17:53:19 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 0.5826 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.6717 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.6890 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.6929 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.6934 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.6934 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.6924 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.6914 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.6908 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.6895 4000000
Wed Mar 27 17:55:35 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 1 137.2309 137.2309 101.10
loop 1 135.7442 135.7442 100.00
timestep 10 13.5744 135.7437 100.00
position 100 0.0086 0.8650 0.64
velocity 200 0.0077 1.5355 1.13
redistribute 101 0.0660 6.6664 4.91
atomHalo 101 0.0221 2.2349 1.65
force 101 1.2644 127.7039 94.08
commHalo 303 0.0020 0.5994 0.44
commReduce 39 0.0001 0.0020 0.00
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 137.2306 0: 137.2309 137.2308 0.0001
loop 0: 135.7442 1: 135.7442 135.7442 0.0000
timestep 0: 135.7437 1: 135.7438 135.7438 0.0001
position 1: 0.8645 0: 0.8650 0.8647 0.0002
velocity 0: 1.5355 1: 1.5477 1.5416 0.0061
redistribute 0: 6.6664 1: 6.7524 6.7094 0.0430
atomHalo 0: 2.2349 1: 2.3128 2.2738 0.0390
force 1: 127.6001 0: 127.7039 127.6520 0.0519
commHalo 0: 0.5994 1: 0.8079 0.7037 0.1043
commReduce 0: 0.0020 1: 0.0086 0.0053 0.0033
---------------------------------------------------
Average atom update rate: 0.68 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.34 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 2.95 atoms/us
---------------------------------------------------
Wed Mar 27 17:55:35 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117432)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117426)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_1 #
#############################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117507)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117512)Wed Mar 27 17:55:45 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (4 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:55:45
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
Wed Mar 27 17:55:46 2024: Initialization Finished
Wed Mar 27 17:55:46 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 0.3044 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.3481 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.3550 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.3576 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.3572 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.3572 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.3571 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.3557 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.3554 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.3548 4000000
Wed Mar 27 17:56:56 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 70.9701 70.9701 101.31
loop 1 70.0499 70.0499 100.00
timestep 10 7.0049 70.0493 100.00
position 100 0.0043 0.4347 0.62
velocity 200 0.0039 0.7713 1.10
redistribute 101 0.0531 5.3604 7.65
atomHalo 101 0.0229 2.3079 3.29
force 101 0.6340 64.0386 91.42
commHalo 303 0.0024 0.7138 1.02
commReduce 39 0.0001 0.0036 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 70.9694 0: 70.9701 70.9697 0.0003
loop 0: 70.0499 0: 70.0499 70.0499 0.0000
timestep 0: 70.0493 1: 70.0495 70.0494 0.0001
position 1: 0.4342 0: 0.4347 0.4344 0.0003
velocity 0: 0.7713 1: 0.7738 0.7726 0.0012
redistribute 0: 5.3604 1: 5.4134 5.3869 0.0265
atomHalo 0: 2.3079 1: 2.3526 2.3302 0.0223
force 1: 63.9572 0: 64.0386 63.9979 0.0407
commHalo 0: 0.7138 1: 0.7795 0.7466 0.0328
commReduce 0: 0.0036 1: 0.0307 0.0171 0.0135
---------------------------------------------------
Average atom update rate: 0.35 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.18 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 5.71 atoms/us
---------------------------------------------------
Wed Mar 27 17:56:56 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117512)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117507)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_2 #
#############################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117592)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117597)Wed Mar 27 17:57:06 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (8 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:57:06
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
Wed Mar 27 17:57:07 2024: Initialization Finished
Wed Mar 27 17:57:07 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 0.1692 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1871 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1902 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1904 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1910 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1909 4000000
70 70.00 -1.166052143011 -1.204911990845 0.038859847833 300.6332 0.1908 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1902 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1898 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1897 4000000
Wed Mar 27 17:57:44 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 38.2127 38.2127 101.66
loop 1 37.5887 37.5887 100.00
timestep 10 3.7588 37.5882 100.00
position 100 0.0026 0.2600 0.69
velocity 200 0.0025 0.4915 1.31
redistribute 101 0.0475 4.7980 12.76
atomHalo 101 0.0232 2.3388 6.22
force 101 0.3201 32.3325 86.02
commHalo 303 0.0023 0.6905 1.84
commReduce 39 0.0001 0.0036 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 38.2122 0: 38.2127 38.2124 0.0003
loop 1: 37.5887 0: 37.5887 37.5887 0.0000
timestep 0: 37.5882 1: 37.5884 37.5883 0.0001
position 0: 0.2600 1: 0.2616 0.2608 0.0008
velocity 0: 0.4915 1: 0.5035 0.4975 0.0060
redistribute 0: 4.7980 1: 4.8060 4.8020 0.0040
atomHalo 1: 2.3290 0: 2.3388 2.3339 0.0049
force 1: 32.2985 0: 32.3325 32.3155 0.0170
commHalo 0: 0.6905 1: 0.8353 0.7629 0.0724
commReduce 0: 0.0036 1: 0.0155 0.0096 0.0059
---------------------------------------------------
Average atom update rate: 0.19 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.09 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 10.64 atoms/us
---------------------------------------------------
Wed Mar 27 17:57:44 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117592)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117597)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_3 #
#############################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117671)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117676)Wed Mar 27 17:57:53 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:57:53
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
Wed Mar 27 17:57:54 2024: Initialization Finished
Wed Mar 27 17:57:54 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 0.1001 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1073 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1064 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1072 4000000
50 50.00 -1.166051684893 -1.193713710257 0.027662025365 214.0030 0.1072 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1071 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1070 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1070 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1068 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1065 4000000
Wed Mar 27 17:58:15 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 21.7561 21.7561 102.38
loop 1 21.2511 21.2511 100.00
timestep 10 2.1251 21.2506 100.00
position 100 0.0018 0.1837 0.86
velocity 200 0.0019 0.3816 1.80
redistribute 101 0.0438 4.4236 20.82
atomHalo 101 0.0217 2.1896 10.30
force 101 0.1628 16.4416 77.37
commHalo 303 0.0017 0.5224 2.46
commReduce 39 0.0001 0.0022 0.01
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 21.7556 0: 21.7561 21.7559 0.0002
loop 0: 21.2511 0: 21.2511 21.2511 0.0000
timestep 0: 21.2506 1: 21.2509 21.2507 0.0001
position 0: 0.1837 1: 0.1848 0.1843 0.0005
velocity 0: 0.3816 1: 0.3843 0.3829 0.0014
redistribute 0: 4.4236 1: 4.5064 4.4650 0.0414
atomHalo 0: 2.1896 1: 2.2891 2.2393 0.0498
force 1: 16.3406 0: 16.4416 16.3911 0.0505
commHalo 0: 0.5224 1: 0.7559 0.6392 0.1168
commReduce 0: 0.0022 1: 0.0183 0.0102 0.0081
---------------------------------------------------
Average atom update rate: 0.11 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 18.82 atoms/us
---------------------------------------------------
Wed Mar 27 17:58:15 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117676)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117671)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_4 #
#############################################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117804)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117809)Wed Mar 27 17:58:26 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:58:26
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
Wed Mar 27 17:58:26 2024: Initialization Finished
Wed Mar 27 17:58:26 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 0.0798 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0784 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0790 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0791 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0774 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0774 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0775 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0774 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0773 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0773 4000000
Wed Mar 27 17:58:42 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 16.0699 16.0699 102.93
loop 1 15.6131 15.6131 100.00
timestep 10 1.5613 15.6125 100.00
position 100 0.0018 0.1751 1.12
velocity 200 0.0018 0.3521 2.26
redistribute 101 0.0475 4.7972 30.73
atomHalo 101 0.0252 2.5461 16.31
force 101 0.1031 10.4132 66.70
commHalo 303 0.0028 0.8565 5.49
commReduce 39 0.0002 0.0078 0.05
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 16.0697 0: 16.0699 16.0698 0.0001
loop 0: 15.6131 1: 15.6131 15.6131 0.0000
timestep 0: 15.6125 1: 15.6128 15.6127 0.0002
position 0: 0.1751 1: 0.1972 0.1861 0.0111
velocity 1: 0.3355 0: 0.3521 0.3438 0.0083
redistribute 0: 4.7972 1: 4.8030 4.8001 0.0029
atomHalo 1: 2.4746 0: 2.5461 2.5103 0.0357
force 1: 10.3950 0: 10.4132 10.4041 0.0091
commHalo 1: 0.7966 0: 0.8565 0.8265 0.0299
commReduce 0: 0.0078 1: 0.0161 0.0120 0.0042
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 25.62 atoms/us
---------------------------------------------------
Wed Mar 27 17:58:42 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117809)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117804)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5
To display your profiling results:
#############################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#############################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_5 #
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* Info: Selecting the 'perf-high-ppn' engine for node idp09.benchmarkcenter.megware.com
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117975)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host idp09.benchmarkcenter.megware.com, process 117980)Wed Mar 27 17:58:51 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: idp10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-362.13.1.el9_3.x86_64'
processor: 'x86_64'
Build:
CC: '/cluster/intel/oneapi/2024.0.0/mpi/2021.11/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -mprefer-vector-width=512 -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (48 threads)
Double Precision: true
Run Date/Time: 2024-03-27, 17:58:51
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 : -1.166063303481, atom count : 4000000
Wed Mar 27 17:58:51 2024: Initialization Finished
Wed Mar 27 17:58:51 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303481 -1.243619295081 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0740 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0733 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0733 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0734 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0725 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0707 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0707 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0706 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0704 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0708 4000000
Wed Mar 27 17:59:05 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303481
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 14.8464 14.8464 103.12
loop 1 14.3966 14.3966 100.00
timestep 10 1.4396 14.3960 100.00
position 100 0.0036 0.3640 2.53
velocity 200 0.0029 0.5880 4.08
redistribute 101 0.0527 5.3257 36.99
atomHalo 101 0.0260 2.6280 18.25
force 101 0.0813 8.2077 57.01
commHalo 303 0.0033 0.9854 6.84
commReduce 39 0.0004 0.0168 0.12
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 1: 14.8458 0: 14.8464 14.8461 0.0003
loop 0: 14.3966 1: 14.3966 14.3966 0.0000
timestep 0: 14.3960 1: 14.3963 14.3961 0.0002
position 1: 0.2756 0: 0.3640 0.3198 0.0442
velocity 1: 0.4732 0: 0.5880 0.5306 0.0574
redistribute 0: 5.3257 1: 5.4975 5.4116 0.0859
atomHalo 0: 2.6280 1: 2.9073 2.7677 0.1397
force 0: 8.2077 1: 8.2290 8.2183 0.0106
commHalo 0: 0.9854 1: 1.1134 1.0494 0.0640
commReduce 0: 0.0168 1: 0.0343 0.0255 0.0087
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Average atom update rate: 0.07 us/atom/task
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Average all atom update rate: 0.04 us/atom
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Average atom rate: 27.79 atoms/us
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Wed Mar 27 17:59:05 2024: CoMD Ending
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117980)
* Info: Process finished (host idp09.benchmarkcenter.megware.com, process 117975)
Your experiment path is /home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/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=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_CPU_9468/CoMD_DDR/intel/CoMD/run/oneview_runs/compilers/icx_2/oneview_results_scal/tools/lprof_npsu_run_6 #
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