* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 92105 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 92132 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 92109 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 92108 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 92117 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 92116 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 92113 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 92114 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:13:25 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (1 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:13:25
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 92105 tid 92105 thread 0 bound to OS proc set {0}
OMP: pid 92132 tid 92132 thread 0 bound to OS proc set {32}
OMP: pid 92109 tid 92109 thread 0 bound to OS proc set {64}
OMP: pid 92108 tid 92108 thread 0 bound to OS proc set {96}
OMP: pid 92117 tid 92117 thread 0 bound to OS proc set {128}
OMP: pid 92116 tid 92116 thread 0 bound to OS proc set {160}
OMP: pid 92113 tid 92113 thread 0 bound to OS proc set {192}
OMP: pid 92114 tid 92114 thread 0 bound to OS proc set {224}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303159, atom count : 32000000
Tue Feb 25 00:13:29 2025: Initialization Finished
Tue Feb 25 00:13:29 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303159 -1.243619294759 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648981 -1.233154817498 0.067095168517 519.0715 0.8067 32000000
20 20.00 -1.166048431577 -1.208173842947 0.042125411370 325.8968 1.1648 32000000
30 30.00 -1.166037581951 -1.186576153829 0.020538571877 158.8935 1.2742 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 1.3036 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 1.3117 32000000
60 60.00 -1.166054640401 -1.202662241275 0.036607600874 283.2091 1.3114 32000000
70 70.00 -1.166052133314 -1.204912537670 0.038860404356 300.6375 1.3072 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 1.3020 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 1.2964 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 1.2895 32000000
Tue Feb 25 00:21:43 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303159
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 498.1006 498.1006 100.69
loop 1 494.6934 494.6934 100.00
timestep 10 49.4693 494.6930 100.00
position 100 0.0399 3.9901 0.81
velocity 200 0.0368 7.3610 1.49
redistribute 101 0.2941 29.7005 6.00
atomHalo 101 0.1642 16.5866 3.35
force 101 4.4970 454.2019 91.81
commHalo 303 0.0516 15.6352 3.16
commReduce 39 0.0467 1.8231 0.37
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 498.1006 7: 498.1009 498.1008 0.0001
loop 0: 494.6934 2: 494.6934 494.6934 0.0000
timestep 0: 494.6930 2: 494.6932 494.6931 0.0001
position 3: 3.9865 4: 4.0251 3.9977 0.0119
velocity 3: 7.3610 4: 7.4464 7.3964 0.0274
redistribute 5: 14.8701 0: 29.7005 26.3377 4.6882
atomHalo 5: 1.7544 0: 16.5866 13.1530 4.6878
force 0: 454.2019 5: 470.7622 457.9589 5.2480
commHalo 5: 0.4675 0: 15.6352 12.0271 4.7706
commReduce 5: 0.0341 0: 1.8231 1.3843 0.5703
---------------------------------------------------
Average atom update rate: 1.24 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.15 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 6.47 atoms/us
---------------------------------------------------
Tue Feb 25 00:21:43 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_0 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 92294 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 92299 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 92302 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 92321 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 92307 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 92310 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 92308 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 92304 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:21:54 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (12 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:21:54
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 92302 tid 92302 thread 0 bound to OS proc set {64}
OMP: pid 92302 tid 92335 thread 2 bound to OS proc set {69}
OMP: pid 92302 tid 92427 thread 8 bound to OS proc set {341}
OMP: pid 92294 tid 92294 thread 0 bound to OS proc set {0}
OMP: pid 92294 tid 92481 thread 11 bound to OS proc set {285}
OMP: pid 92294 tid 92324 thread 1 bound to OS proc set {258}
OMP: pid 92294 tid 92336 thread 2 bound to OS proc set {5}
OMP: pid 92294 tid 92448 thread 9 bound to OS proc set {24}
OMP: pid 92294 tid 92369 thread 4 bound to OS proc set {266}
OMP: pid 92294 tid 92415 thread 7 bound to OS proc set {274}
OMP: pid 92294 tid 92432 thread 8 bound to OS proc set {277}
OMP: pid 92299 tid 92299 thread 0 bound to OS proc set {32}
OMP: pid 92299 tid 92350 thread 3 bound to OS proc set {40}
OMP: pid 92299 tid 92480 thread 11 bound to OS proc set {317}
OMP: pid 92299 tid 92337 thread 2 bound to OS proc set {37}
OMP: pid 92299 tid 92366 thread 4 bound to OS proc set {298}
OMP: pid 92299 tid 92463 thread 10 bound to OS proc set {59}
OMP: pid 92299 tid 92325 thread 1 bound to OS proc set {290}
OMP: pid 92299 tid 92383 thread 5 bound to OS proc set {301}
OMP: pid 92302 tid 92458 thread 10 bound to OS proc set {91}
OMP: pid 92302 tid 92367 thread 4 bound to OS proc set {330}
OMP: pid 92302 tid 92413 thread 7 bound to OS proc set {338}
OMP: pid 92302 tid 92381 thread 5 bound to OS proc set {333}
OMP: pid 92302 tid 92323 thread 1 bound to OS proc set {322}
OMP: pid 92302 tid 92397 thread 6 bound to OS proc set {80}
OMP: pid 92302 tid 92444 thread 9 bound to OS proc set {88}
OMP: pid 92302 tid 92475 thread 11 bound to OS proc set {349}
OMP: pid 92321 tid 92321 thread 0 bound to OS proc set {96}
OMP: pid 92310 tid 92310 thread 0 bound to OS proc set {160}
OMP: pid 92310 tid 92345 thread 2 bound to OS proc set {165}
OMP: pid 92310 tid 92374 thread 4 bound to OS proc set {426}
OMP: pid 92310 tid 92328 thread 1 bound to OS proc set {418}
OMP: pid 92310 tid 92485 thread 11 bound to OS proc set {445}
OMP: pid 92310 tid 92358 thread 3 bound to OS proc set {168}
OMP: pid 92310 tid 92438 thread 8 bound to OS proc set {437}
OMP: pid 92310 tid 92408 thread 6 bound to OS proc set {176}
OMP: pid 92308 tid 92308 thread 0 bound to OS proc set {192}
OMP: pid 92308 tid 92326 thread 1 bound to OS proc set {450}
OMP: pid 92308 tid 92378 thread 4 bound to OS proc set {458}
OMP: pid 92308 tid 92482 thread 11 bound to OS proc set {477}
OMP: pid 92308 tid 92435 thread 8 bound to OS proc set {469}
OMP: pid 92308 tid 92346 thread 2 bound to OS proc set {197}
OMP: pid 92308 tid 92362 thread 3 bound to OS proc set {200}
OMP: pid 92308 tid 92404 thread 6 bound to OS proc set {208}
OMP: pid 92308 tid 92466 thread 10 bound to OS proc set {219}
OMP: pid 92308 tid 92420 thread 7 bound to OS proc set {466}
OMP: pid 92308 tid 92451 thread 9 bound to OS proc set {216}
OMP: pid 92294 tid 92400 thread 6 bound to OS proc set {16}
OMP: pid 92294 tid 92384 thread 5 bound to OS proc set {269}
OMP: pid 92294 tid 92464 thread 10 bound to OS proc set {27}
OMP: pid 92294 tid 92353 thread 3 bound to OS proc set {8}
OMP: pid 92299 tid 92431 thread 8 bound to OS proc set {309}
OMP: pid 92321 tid 92344 thread 2 bound to OS proc set {101}
OMP: pid 92321 tid 92330 thread 1 bound to OS proc set {354}
OMP: pid 92321 tid 92359 thread 3 bound to OS proc set {104}
OMP: pid 92321 tid 92377 thread 4 bound to OS proc set {362}
OMP: pid 92321 tid 92471 thread 10 bound to OS proc set {123}
OMP: pid 92321 tid 92441 thread 8 bound to OS proc set {373}
OMP: pid 92321 tid 92424 thread 7 bound to OS proc set {370}
OMP: pid 92321 tid 92410 thread 6 bound to OS proc set {112}
OMP: pid 92321 tid 92395 thread 5 bound to OS proc set {365}
OMP: pid 92321 tid 92486 thread 11 bound to OS proc set {381}
OMP: pid 92310 tid 92423 thread 7 bound to OS proc set {434}
OMP: pid 92310 tid 92468 thread 10 bound to OS proc set {187}
OMP: pid 92310 tid 92455 thread 9 bound to OS proc set {184}
OMP: pid 92310 tid 92390 thread 5 bound to OS proc set {429}
OMP: pid 92308 tid 92393 thread 5 bound to OS proc set {461}
OMP: pid 92299 tid 92412 thread 7 bound to OS proc set {306}
OMP: pid 92299 tid 92447 thread 9 bound to OS proc set {56}
OMP: pid 92299 tid 92399 thread 6 bound to OS proc set {48}
OMP: pid 92321 tid 92456 thread 9 bound to OS proc set {120}
OMP: pid 92304 tid 92304 thread 0 bound to OS proc set {224}
OMP: pid 92304 tid 92339 thread 2 bound to OS proc set {229}
OMP: pid 92304 tid 92357 thread 3 bound to OS proc set {232}
OMP: pid 92304 tid 92489 thread 11 bound to OS proc set {509}
OMP: pid 92304 tid 92436 thread 8 bound to OS proc set {501}
OMP: pid 92304 tid 92327 thread 1 bound to OS proc set {482}
OMP: pid 92304 tid 92402 thread 6 bound to OS proc set {240}
OMP: pid 92304 tid 92452 thread 9 bound to OS proc set {248}
OMP: pid 92304 tid 92472 thread 10 bound to OS proc set {251}
OMP: pid 92304 tid 92418 thread 7 bound to OS proc set {498}
OMP: pid 92304 tid 92371 thread 4 bound to OS proc set {490}
OMP: pid 92307 tid 92307 thread 0 bound to OS proc set {128}
OMP: pid 92304 tid 92387 thread 5 bound to OS proc set {493}
OMP: pid 92307 tid 92329 thread 1 bound to OS proc set {386}
OMP: pid 92307 tid 92343 thread 2 bound to OS proc set {133}
OMP: pid 92307 tid 92495 thread 11 bound to OS proc set {413}
OMP: pid 92307 tid 92446 thread 8 bound to OS proc set {405}
OMP: pid 92307 tid 92375 thread 4 bound to OS proc set {394}
OMP: pid 92307 tid 92360 thread 3 bound to OS proc set {136}
OMP: pid 92307 tid 92417 thread 6 bound to OS proc set {144}
OMP: pid 92307 tid 92430 thread 7 bound to OS proc set {402}
OMP: pid 92307 tid 92462 thread 9 bound to OS proc set {152}
OMP: pid 92307 tid 92478 thread 10 bound to OS proc set {155}
OMP: pid 92302 tid 92352 thread 3 bound to OS proc set {72}
OMP: pid 92307 tid 92392 thread 5 bound to OS proc set {397}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303468, atom count : 32000000
Tue Feb 25 00:21:55 2025: Initialization Finished
Tue Feb 25 00:21:55 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303468 -1.243619295068 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0872 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.1195 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.1267 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.1286 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.1293 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.1290 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.1289 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.1284 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.1279 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.1276 32000000
Tue Feb 25 00:22:44 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303468
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 49.8855 49.8855 101.13
loop 1 49.3300 49.3300 100.00
timestep 10 4.9330 49.3295 100.00
position 100 0.0048 0.4784 0.97
velocity 200 0.0044 0.8791 1.78
redistribute 101 0.0685 6.9155 14.02
atomHalo 101 0.0240 2.4290 4.92
force 101 0.4081 41.2224 83.56
commHalo 303 0.0038 1.1582 2.35
commReduce 39 0.0024 0.0954 0.19
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 49.8855 1: 49.8860 49.8858 0.0001
loop 0: 49.3300 7: 49.3300 49.3300 0.0000
timestep 0: 49.3295 7: 49.3297 49.3297 0.0001
position 7: 0.4757 4: 0.4803 0.4780 0.0015
velocity 2: 0.8717 4: 0.8906 0.8777 0.0052
redistribute 5: 6.2783 1: 7.5298 6.9450 0.4025
atomHalo 5: 1.5658 1: 3.0348 2.4344 0.4514
force 1: 40.5305 5: 41.9549 41.1894 0.4562
commHalo 5: 0.3393 1: 1.7124 1.1727 0.4238
commReduce 5: 0.0030 1: 0.1727 0.0993 0.0509
---------------------------------------------------
Average atom update rate: 0.12 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.02 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 64.87 atoms/us
---------------------------------------------------
Tue Feb 25 00:22:44 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_1 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 92638 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 92658 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 92636 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 92632 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 92643 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 92637 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 92635 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 92641 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:22:56 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (16 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:22:56
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 92658 tid 92658 thread 0 bound to OS proc set {32}
OMP: pid 92636 tid 92636 thread 0 bound to OS proc set {64}
OMP: pid 92636 tid 92678 thread 2 bound to OS proc set {68}
OMP: pid 92636 tid 92695 thread 3 bound to OS proc set {70}
OMP: pid 92636 tid 92773 thread 8 bound to OS proc set {80}
OMP: pid 92636 tid 92712 thread 4 bound to OS proc set {72}
OMP: pid 92636 tid 92879 thread 15 bound to OS proc set {94}
OMP: pid 92636 tid 92833 thread 12 bound to OS proc set {88}
OMP: pid 92636 tid 92863 thread 14 bound to OS proc set {92}
OMP: pid 92636 tid 92665 thread 1 bound to OS proc set {66}
OMP: pid 92636 tid 92743 thread 6 bound to OS proc set {76}
OMP: pid 92636 tid 92727 thread 5 bound to OS proc set {74}
OMP: pid 92636 tid 92801 thread 10 bound to OS proc set {84}
OMP: pid 92636 tid 92786 thread 9 bound to OS proc set {82}
OMP: pid 92636 tid 92817 thread 11 bound to OS proc set {86}
OMP: pid 92632 tid 92632 thread 0 bound to OS proc set {96}
OMP: pid 92632 tid 92673 thread 2 bound to OS proc set {100}
OMP: pid 92632 tid 92831 thread 12 bound to OS proc set {120}
OMP: pid 92632 tid 92707 thread 4 bound to OS proc set {104}
OMP: pid 92632 tid 92848 thread 13 bound to OS proc set {122}
OMP: pid 92632 tid 92751 thread 7 bound to OS proc set {110}
OMP: pid 92637 tid 92637 thread 0 bound to OS proc set {160}
OMP: pid 92637 tid 92683 thread 2 bound to OS proc set {164}
OMP: pid 92637 tid 92667 thread 1 bound to OS proc set {162}
OMP: pid 92637 tid 92701 thread 3 bound to OS proc set {166}
OMP: pid 92637 tid 92777 thread 8 bound to OS proc set {176}
OMP: pid 92637 tid 92836 thread 12 bound to OS proc set {184}
OMP: pid 92637 tid 92883 thread 15 bound to OS proc set {190}
OMP: pid 92637 tid 92717 thread 4 bound to OS proc set {168}
OMP: pid 92637 tid 92748 thread 6 bound to OS proc set {172}
OMP: pid 92637 tid 92851 thread 13 bound to OS proc set {186}
OMP: pid 92658 tid 92671 thread 2 bound to OS proc set {36}
OMP: pid 92658 tid 92662 thread 1 bound to OS proc set {34}
OMP: pid 92658 tid 92685 thread 3 bound to OS proc set {38}
OMP: pid 92658 tid 92832 thread 12 bound to OS proc set {56}
OMP: pid 92658 tid 92699 thread 4 bound to OS proc set {40}
OMP: pid 92658 tid 92816 thread 11 bound to OS proc set {54}
OMP: pid 92658 tid 92766 thread 8 bound to OS proc set {48}
OMP: pid 92658 tid 92730 thread 6 bound to OS proc set {44}
OMP: pid 92658 tid 92865 thread 14 bound to OS proc set {60}
OMP: pid 92658 tid 92849 thread 13 bound to OS proc set {58}
OMP: pid 92658 tid 92882 thread 15 bound to OS proc set {62}
OMP: pid 92658 tid 92797 thread 10 bound to OS proc set {52}
OMP: pid 92658 tid 92714 thread 5 bound to OS proc set {42}
OMP: pid 92636 tid 92758 thread 7 bound to OS proc set {78}
OMP: pid 92636 tid 92847 thread 13 bound to OS proc set {90}
OMP: pid 92632 tid 92767 thread 8 bound to OS proc set {112}
OMP: pid 92632 tid 92661 thread 1 bound to OS proc set {98}
OMP: pid 92632 tid 92783 thread 9 bound to OS proc set {114}
OMP: pid 92632 tid 92738 thread 6 bound to OS proc set {108}
OMP: pid 92637 tid 92867 thread 14 bound to OS proc set {188}
OMP: pid 92637 tid 92733 thread 5 bound to OS proc set {170}
OMP: pid 92637 tid 92763 thread 7 bound to OS proc set {174}
OMP: pid 92637 tid 92792 thread 9 bound to OS proc set {178}
OMP: pid 92637 tid 92821 thread 11 bound to OS proc set {182}
OMP: pid 92635 tid 92635 thread 0 bound to OS proc set {192}
OMP: pid 92658 tid 92749 thread 7 bound to OS proc set {46}
OMP: pid 92658 tid 92781 thread 9 bound to OS proc set {50}
OMP: pid 92637 tid 92807 thread 10 bound to OS proc set {180}
OMP: pid 92635 tid 92664 thread 1 bound to OS proc set {194}
OMP: pid 92635 tid 92677 thread 2 bound to OS proc set {196}
OMP: pid 92635 tid 92692 thread 3 bound to OS proc set {198}
OMP: pid 92635 tid 92709 thread 4 bound to OS proc set {200}
OMP: pid 92635 tid 92838 thread 12 bound to OS proc set {216}
OMP: pid 92635 tid 92772 thread 8 bound to OS proc set {208}
OMP: pid 92635 tid 92754 thread 7 bound to OS proc set {206}
OMP: pid 92635 tid 92885 thread 15 bound to OS proc set {222}
OMP: pid 92635 tid 92787 thread 9 bound to OS proc set {210}
OMP: pid 92635 tid 92855 thread 13 bound to OS proc set {218}
OMP: pid 92638 tid 92638 thread 0 bound to OS proc set {0}
OMP: pid 92632 tid 92866 thread 14 bound to OS proc set {124}
OMP: pid 92632 tid 92720 thread 5 bound to OS proc set {106}
OMP: pid 92632 tid 92815 thread 11 bound to OS proc set {118}
OMP: pid 92632 tid 92799 thread 10 bound to OS proc set {116}
OMP: pid 92632 tid 92690 thread 3 bound to OS proc set {102}
OMP: pid 92632 tid 92881 thread 15 bound to OS proc set {126}
OMP: pid 92643 tid 92643 thread 0 bound to OS proc set {128}
OMP: pid 92643 tid 92666 thread 1 bound to OS proc set {130}
OMP: pid 92643 tid 92682 thread 2 bound to OS proc set {132}
OMP: pid 92643 tid 92700 thread 3 bound to OS proc set {134}
OMP: pid 92643 tid 92839 thread 12 bound to OS proc set {152}
OMP: pid 92643 tid 92872 thread 14 bound to OS proc set {156}
OMP: pid 92643 tid 92888 thread 15 bound to OS proc set {158}
OMP: pid 92643 tid 92779 thread 8 bound to OS proc set {144}
OMP: pid 92643 tid 92732 thread 5 bound to OS proc set {138}
OMP: pid 92643 tid 92794 thread 9 bound to OS proc set {146}
OMP: pid 92643 tid 92747 thread 6 bound to OS proc set {140}
OMP: pid 92635 tid 92870 thread 14 bound to OS proc set {220}
OMP: pid 92635 tid 92740 thread 6 bound to OS proc set {204}
OMP: pid 92635 tid 92725 thread 5 bound to OS proc set {202}
OMP: pid 92635 tid 92803 thread 10 bound to OS proc set {212}
OMP: pid 92635 tid 92819 thread 11 bound to OS proc set {214}
OMP: pid 92638 tid 92778 thread 8 bound to OS proc set {16}
OMP: pid 92638 tid 92890 thread 15 bound to OS proc set {30}
OMP: pid 92638 tid 92843 thread 12 bound to OS proc set {24}
OMP: pid 92638 tid 92660 thread 1 bound to OS proc set {2}
OMP: pid 92638 tid 92705 thread 4 bound to OS proc set {8}
OMP: pid 92638 tid 92858 thread 13 bound to OS proc set {26}
OMP: pid 92638 tid 92689 thread 3 bound to OS proc set {6}
OMP: pid 92638 tid 92723 thread 5 bound to OS proc set {10}
OMP: pid 92643 tid 92716 thread 4 bound to OS proc set {136}
OMP: pid 92643 tid 92854 thread 13 bound to OS proc set {154}
OMP: pid 92643 tid 92764 thread 7 bound to OS proc set {142}
OMP: pid 92641 tid 92641 thread 0 bound to OS proc set {224}
OMP: pid 92641 tid 92679 thread 2 bound to OS proc set {228}
OMP: pid 92641 tid 92663 thread 1 bound to OS proc set {226}
OMP: pid 92641 tid 92826 thread 11 bound to OS proc set {246}
OMP: pid 92641 tid 92693 thread 3 bound to OS proc set {230}
OMP: pid 92641 tid 92708 thread 4 bound to OS proc set {232}
OMP: pid 92641 tid 92842 thread 12 bound to OS proc set {248}
OMP: pid 92638 tid 92674 thread 2 bound to OS proc set {4}
OMP: pid 92638 tid 92812 thread 10 bound to OS proc set {20}
OMP: pid 92638 tid 92759 thread 7 bound to OS proc set {14}
OMP: pid 92638 tid 92827 thread 11 bound to OS proc set {22}
OMP: pid 92638 tid 92741 thread 6 bound to OS proc set {12}
OMP: pid 92638 tid 92796 thread 9 bound to OS proc set {18}
OMP: pid 92643 tid 92811 thread 10 bound to OS proc set {148}
OMP: pid 92643 tid 92825 thread 11 bound to OS proc set {150}
OMP: pid 92641 tid 92775 thread 8 bound to OS proc set {240}
OMP: pid 92641 tid 92739 thread 6 bound to OS proc set {236}
OMP: pid 92641 tid 92756 thread 7 bound to OS proc set {238}
OMP: pid 92641 tid 92893 thread 15 bound to OS proc set {254}
OMP: pid 92641 tid 92810 thread 10 bound to OS proc set {244}
OMP: pid 92641 tid 92859 thread 13 bound to OS proc set {250}
OMP: pid 92641 tid 92724 thread 5 bound to OS proc set {234}
OMP: pid 92641 tid 92875 thread 14 bound to OS proc set {252}
OMP: pid 92641 tid 92793 thread 9 bound to OS proc set {242}
OMP: pid 92638 tid 92874 thread 14 bound to OS proc set {28}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303663, atom count : 32000000
Tue Feb 25 00:22:56 2025: Initialization Finished
Tue Feb 25 00:22:56 2025: 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 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0685 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0928 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0985 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.1007 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.1013 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.1013 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.1009 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.1006 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.1002 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0996 32000000
Tue Feb 25 00:23:35 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303663
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 39.0698 39.0698 101.29
loop 1 38.5714 38.5714 100.00
timestep 10 3.8571 38.5709 100.00
position 100 0.0041 0.4142 1.07
velocity 200 0.0037 0.7489 1.94
redistribute 101 0.0606 6.1228 15.87
atomHalo 101 0.0181 1.8275 4.74
force 101 0.3115 31.4635 81.57
commHalo 303 0.0017 0.5278 1.37
commReduce 39 0.0008 0.0323 0.08
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 2: 39.0697 1: 39.0699 39.0698 0.0001
loop 0: 38.5714 4: 38.5714 38.5714 0.0000
timestep 0: 38.5709 5: 38.5711 38.5711 0.0001
position 1: 0.4117 4: 0.4159 0.4138 0.0013
velocity 7: 0.7473 4: 0.7648 0.7514 0.0058
redistribute 3: 5.9557 5: 6.5923 6.2705 0.2063
atomHalo 3: 1.6678 5: 2.2989 1.9736 0.2068
force 5: 30.9295 3: 31.6347 31.2906 0.2318
commHalo 6: 0.4055 5: 1.0497 0.7285 0.2257
commReduce 6: 0.0263 5: 0.1021 0.0605 0.0275
---------------------------------------------------
Average atom update rate: 0.10 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 82.96 atoms/us
---------------------------------------------------
Tue Feb 25 00:23:35 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_2 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 93057 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 93036 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 93034 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 93037 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 93042 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 93048 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 93041 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 93049 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:23:46 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (20 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:23:46
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 93037 tid 93037 thread 0 bound to OS proc set {96}
OMP: pid 93037 tid 93059 thread 1 bound to OS proc set {353}
OMP: pid 93049 tid 93049 thread 0 bound to OS proc set {224}
OMP: pid 93049 tid 93064 thread 1 bound to OS proc set {481}
OMP: pid 93049 tid 93093 thread 3 bound to OS proc set {484}
OMP: pid 93049 tid 93280 thread 15 bound to OS proc set {248}
OMP: pid 93049 tid 93108 thread 4 bound to OS proc set {486}
OMP: pid 93049 tid 93078 thread 2 bound to OS proc set {227}
OMP: pid 93049 tid 93153 thread 7 bound to OS proc set {235}
OMP: pid 93049 tid 93169 thread 8 bound to OS proc set {237}
OMP: pid 93049 tid 93230 thread 12 bound to OS proc set {499}
OMP: pid 93049 tid 93263 thread 14 bound to OS proc set {502}
OMP: pid 93049 tid 93340 thread 19 bound to OS proc set {510}
OMP: pid 93049 tid 93297 thread 16 bound to OS proc set {250}
OMP: pid 93049 tid 93185 thread 9 bound to OS proc set {494}
OMP: pid 93049 tid 93140 thread 6 bound to OS proc set {489}
OMP: pid 93049 tid 93124 thread 5 bound to OS proc set {232}
OMP: pid 93049 tid 93215 thread 11 bound to OS proc set {497}
OMP: pid 93049 tid 93245 thread 13 bound to OS proc set {245}
OMP: pid 93049 tid 93200 thread 10 bound to OS proc set {240}
OMP: pid 93048 tid 93048 thread 0 bound to OS proc set {160}
OMP: pid 93048 tid 93066 thread 1 bound to OS proc set {417}
OMP: pid 93048 tid 93082 thread 2 bound to OS proc set {163}
OMP: pid 93048 tid 93113 thread 4 bound to OS proc set {422}
OMP: pid 93048 tid 93098 thread 3 bound to OS proc set {420}
OMP: pid 93048 tid 93300 thread 16 bound to OS proc set {186}
OMP: pid 93041 tid 93041 thread 0 bound to OS proc set {192}
OMP: pid 93041 tid 93063 thread 1 bound to OS proc set {449}
OMP: pid 93041 tid 93101 thread 4 bound to OS proc set {454}
OMP: pid 93041 tid 93164 thread 8 bound to OS proc set {205}
OMP: pid 93041 tid 93077 thread 2 bound to OS proc set {195}
OMP: pid 93041 tid 93216 thread 11 bound to OS proc set {465}
OMP: pid 93041 tid 93344 thread 19 bound to OS proc set {478}
OMP: pid 93041 tid 93294 thread 16 bound to OS proc set {218}
OMP: pid 93041 tid 93231 thread 12 bound to OS proc set {467}
OMP: pid 93041 tid 93088 thread 3 bound to OS proc set {452}
OMP: pid 93041 tid 93196 thread 10 bound to OS proc set {208}
OMP: pid 93041 tid 93132 thread 6 bound to OS proc set {457}
OMP: pid 93041 tid 93180 thread 9 bound to OS proc set {462}
OMP: pid 93049 tid 93325 thread 18 bound to OS proc set {253}
OMP: pid 93049 tid 93312 thread 17 bound to OS proc set {507}
OMP: pid 93037 tid 93074 thread 2 bound to OS proc set {99}
OMP: pid 93037 tid 93232 thread 12 bound to OS proc set {371}
OMP: pid 93037 tid 93090 thread 3 bound to OS proc set {356}
OMP: pid 93037 tid 93107 thread 4 bound to OS proc set {358}
OMP: pid 93037 tid 93295 thread 16 bound to OS proc set {122}
OMP: pid 93048 tid 93346 thread 19 bound to OS proc set {446}
OMP: pid 93048 tid 93331 thread 18 bound to OS proc set {189}
OMP: pid 93048 tid 93239 thread 12 bound to OS proc set {435}
OMP: pid 93048 tid 93253 thread 13 bound to OS proc set {181}
OMP: pid 93048 tid 93316 thread 17 bound to OS proc set {443}
OMP: pid 93048 tid 93179 thread 8 bound to OS proc set {173}
OMP: pid 93048 tid 93131 thread 5 bound to OS proc set {168}
OMP: pid 93041 tid 93148 thread 7 bound to OS proc set {203}
OMP: pid 93041 tid 93278 thread 15 bound to OS proc set {216}
OMP: pid 93041 tid 93116 thread 5 bound to OS proc set {200}
OMP: pid 93041 tid 93247 thread 13 bound to OS proc set {213}
OMP: pid 93041 tid 93262 thread 14 bound to OS proc set {470}
OMP: pid 93041 tid 93310 thread 17 bound to OS proc set {475}
OMP: pid 93037 tid 93309 thread 17 bound to OS proc set {379}
OMP: pid 93037 tid 93123 thread 5 bound to OS proc set {104}
OMP: pid 93037 tid 93248 thread 13 bound to OS proc set {117}
OMP: pid 93037 tid 93166 thread 8 bound to OS proc set {109}
OMP: pid 93037 tid 93152 thread 7 bound to OS proc set {107}
OMP: pid 93048 tid 93147 thread 6 bound to OS proc set {425}
OMP: pid 93048 tid 93226 thread 11 bound to OS proc set {433}
OMP: pid 93048 tid 93267 thread 14 bound to OS proc set {438}
OMP: pid 93048 tid 93195 thread 9 bound to OS proc set {430}
OMP: pid 93048 tid 93163 thread 7 bound to OS proc set {171}
OMP: pid 93041 tid 93328 thread 18 bound to OS proc set {221}
OMP: pid 93037 tid 93279 thread 15 bound to OS proc set {120}
OMP: pid 93037 tid 93199 thread 10 bound to OS proc set {112}
OMP: pid 93037 tid 93326 thread 18 bound to OS proc set {125}
OMP: pid 93037 tid 93264 thread 14 bound to OS proc set {374}
OMP: pid 93037 tid 93183 thread 9 bound to OS proc set {366}
OMP: pid 93037 tid 93214 thread 11 bound to OS proc set {369}
OMP: pid 93042 tid 93042 thread 0 bound to OS proc set {128}
OMP: pid 93042 tid 93065 thread 1 bound to OS proc set {385}
OMP: pid 93048 tid 93211 thread 10 bound to OS proc set {176}
OMP: pid 93048 tid 93282 thread 15 bound to OS proc set {184}
OMP: pid 93037 tid 93138 thread 6 bound to OS proc set {361}
OMP: pid 93037 tid 93342 thread 19 bound to OS proc set {382}
OMP: pid 93042 tid 93115 thread 4 bound to OS proc set {390}
OMP: pid 93042 tid 93097 thread 3 bound to OS proc set {388}
OMP: pid 93042 tid 93081 thread 2 bound to OS proc set {131}
OMP: pid 93042 tid 93299 thread 16 bound to OS proc set {154}
OMP: pid 93057 tid 93057 thread 0 bound to OS proc set {0}
OMP: pid 93042 tid 93175 thread 8 bound to OS proc set {141}
OMP: pid 93042 tid 93238 thread 12 bound to OS proc set {403}
OMP: pid 93042 tid 93205 thread 10 bound to OS proc set {144}
OMP: pid 93042 tid 93269 thread 14 bound to OS proc set {406}
OMP: pid 93042 tid 93315 thread 17 bound to OS proc set {411}
OMP: pid 93042 tid 93349 thread 19 bound to OS proc set {414}
OMP: pid 93042 tid 93130 thread 5 bound to OS proc set {136}
OMP: pid 93057 tid 93089 thread 3 bound to OS proc set {260}
OMP: pid 93057 tid 93072 thread 2 bound to OS proc set {3}
OMP: pid 93057 tid 93062 thread 1 bound to OS proc set {257}
OMP: pid 93042 tid 93222 thread 11 bound to OS proc set {401}
OMP: pid 93042 tid 93333 thread 18 bound to OS proc set {157}
OMP: pid 93042 tid 93160 thread 7 bound to OS proc set {139}
OMP: pid 93057 tid 93303 thread 16 bound to OS proc set {26}
OMP: pid 93057 tid 93319 thread 17 bound to OS proc set {283}
OMP: pid 93057 tid 93240 thread 12 bound to OS proc set {275}
OMP: pid 93057 tid 93257 thread 13 bound to OS proc set {21}
OMP: pid 93042 tid 93146 thread 6 bound to OS proc set {393}
OMP: pid 93042 tid 93284 thread 15 bound to OS proc set {152}
OMP: pid 93042 tid 93190 thread 9 bound to OS proc set {398}
OMP: pid 93057 tid 93104 thread 4 bound to OS proc set {262}
OMP: pid 93057 tid 93134 thread 6 bound to OS proc set {265}
OMP: pid 93057 tid 93171 thread 8 bound to OS proc set {13}
OMP: pid 93057 tid 93286 thread 15 bound to OS proc set {24}
OMP: pid 93057 tid 93335 thread 18 bound to OS proc set {29}
OMP: pid 93057 tid 93270 thread 14 bound to OS proc set {278}
OMP: pid 93057 tid 93154 thread 7 bound to OS proc set {11}
OMP: pid 93057 tid 93118 thread 5 bound to OS proc set {8}
OMP: pid 93036 tid 93036 thread 0 bound to OS proc set {32}
OMP: pid 93034 tid 93034 thread 0 bound to OS proc set {64}
OMP: pid 93034 tid 93061 thread 1 bound to OS proc set {321}
OMP: pid 93034 tid 93161 thread 7 bound to OS proc set {75}
OMP: pid 93034 tid 93075 thread 2 bound to OS proc set {67}
OMP: pid 93042 tid 93254 thread 13 bound to OS proc set {149}
OMP: pid 93057 tid 93351 thread 19 bound to OS proc set {286}
OMP: pid 93057 tid 93189 thread 9 bound to OS proc set {270}
OMP: pid 93057 tid 93223 thread 11 bound to OS proc set {273}
OMP: pid 93057 tid 93203 thread 10 bound to OS proc set {16}
OMP: pid 93036 tid 93060 thread 1 bound to OS proc set {289}
OMP: pid 93036 tid 93094 thread 3 bound to OS proc set {292}
OMP: pid 93036 tid 93109 thread 4 bound to OS proc set {294}
OMP: pid 93036 tid 93242 thread 12 bound to OS proc set {307}
OMP: pid 93036 tid 93076 thread 2 bound to OS proc set {35}
OMP: pid 93036 tid 93142 thread 6 bound to OS proc set {297}
OMP: pid 93036 tid 93311 thread 16 bound to OS proc set {58}
OMP: pid 93036 tid 93343 thread 18 bound to OS proc set {61}
OMP: pid 93036 tid 93178 thread 8 bound to OS proc set {45}
OMP: pid 93036 tid 93292 thread 15 bound to OS proc set {56}
OMP: pid 93034 tid 93110 thread 4 bound to OS proc set {326}
OMP: pid 93034 tid 93092 thread 3 bound to OS proc set {324}
OMP: pid 93034 tid 93125 thread 5 bound to OS proc set {72}
OMP: pid 93034 tid 93308 thread 16 bound to OS proc set {90}
OMP: pid 93034 tid 93356 thread 19 bound to OS proc set {350}
OMP: pid 93034 tid 93341 thread 18 bound to OS proc set {93}
OMP: pid 93034 tid 93261 thread 13 bound to OS proc set {85}
OMP: pid 93034 tid 93177 thread 8 bound to OS proc set {77}
OMP: pid 93034 tid 93224 thread 11 bound to OS proc set {337}
OMP: pid 93034 tid 93241 thread 12 bound to OS proc set {339}
OMP: pid 93034 tid 93143 thread 6 bound to OS proc set {329}
OMP: pid 93036 tid 93127 thread 5 bound to OS proc set {40}
OMP: pid 93036 tid 93259 thread 13 bound to OS proc set {53}
OMP: pid 93036 tid 93357 thread 19 bound to OS proc set {318}
OMP: pid 93034 tid 93210 thread 10 bound to OS proc set {80}
OMP: pid 93034 tid 93194 thread 9 bound to OS proc set {334}
OMP: pid 93034 tid 93324 thread 17 bound to OS proc set {347}
OMP: pid 93036 tid 93192 thread 9 bound to OS proc set {302}
OMP: pid 93036 tid 93225 thread 11 bound to OS proc set {305}
OMP: pid 93036 tid 93209 thread 10 bound to OS proc set {48}
OMP: pid 93034 tid 93277 thread 14 bound to OS proc set {342}
OMP: pid 93034 tid 93293 thread 15 bound to OS proc set {88}
OMP: pid 93036 tid 93327 thread 17 bound to OS proc set {315}
OMP: pid 93036 tid 93275 thread 14 bound to OS proc set {310}
OMP: pid 93036 tid 93159 thread 7 bound to OS proc set {43}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303604, atom count : 32000000
Tue Feb 25 00:23:47 2025: Initialization Finished
Tue Feb 25 00:23:47 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303604 -1.243619295204 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0635 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0863 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0895 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0904 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0906 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0906 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0905 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0904 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0903 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0901 32000000
Tue Feb 25 00:24:22 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303604
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 35.3479 35.3479 101.31
loop 1 34.8908 34.8908 100.00
timestep 10 3.4890 34.8903 100.00
position 100 0.0037 0.3720 1.07
velocity 200 0.0033 0.6648 1.91
redistribute 101 0.0717 7.2465 20.77
atomHalo 101 0.0299 3.0224 8.66
force 101 0.2633 26.5975 76.23
commHalo 303 0.0061 1.8430 5.28
commReduce 39 0.0050 0.1938 0.56
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 35.3478 3: 35.3480 35.3479 0.0001
loop 0: 34.8908 3: 34.8908 34.8908 0.0000
timestep 0: 34.8903 3: 34.8905 34.8905 0.0001
position 5: 0.3697 4: 0.3726 0.3710 0.0010
velocity 2: 0.6627 4: 0.6766 0.6666 0.0042
redistribute 7: 5.8769 0: 7.2465 6.7226 0.3966
atomHalo 7: 1.5512 0: 3.0224 2.4482 0.4223
force 0: 26.5975 7: 28.1561 27.1980 0.4513
commHalo 7: 0.3262 0: 1.8430 1.2263 0.4326
commReduce 7: 0.0063 0: 0.1938 0.1153 0.0536
---------------------------------------------------
Average atom update rate: 0.09 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 91.72 atoms/us
---------------------------------------------------
Tue Feb 25 00:24:22 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_3 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 93496 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 93523 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 93500 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 93502 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 93509 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 93505 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 93510 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 93504 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:24:33 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (24 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:24:33
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 93496 tid 93496 thread 0 bound to OS proc set {0}
OMP: pid 93496 tid 93558 thread 3 bound to OS proc set {4}
OMP: pid 93496 tid 93629 thread 8 bound to OS proc set {266}
OMP: pid 93496 tid 93540 thread 2 bound to OS proc set {258}
OMP: pid 93496 tid 93526 thread 1 bound to OS proc set {1}
OMP: pid 93496 tid 93675 thread 11 bound to OS proc set {270}
OMP: pid 93496 tid 93820 thread 20 bound to OS proc set {27}
OMP: pid 93496 tid 93643 thread 9 bound to OS proc set {12}
OMP: pid 93496 tid 93788 thread 18 bound to OS proc set {24}
OMP: pid 93496 tid 93598 thread 6 bound to OS proc set {8}
OMP: pid 93496 tid 93834 thread 21 bound to OS proc set {28}
OMP: pid 93496 tid 93708 thread 13 bound to OS proc set {273}
OMP: pid 93496 tid 93846 thread 22 bound to OS proc set {285}
OMP: pid 93496 tid 93567 thread 4 bound to OS proc set {5}
OMP: pid 93496 tid 93726 thread 14 bound to OS proc set {274}
OMP: pid 93496 tid 93582 thread 5 bound to OS proc set {262}
OMP: pid 93496 tid 93614 thread 7 bound to OS proc set {9}
OMP: pid 93496 tid 93742 thread 15 bound to OS proc set {20}
OMP: pid 93496 tid 93659 thread 10 bound to OS proc set {269}
OMP: pid 93496 tid 93756 thread 16 bound to OS proc set {277}
OMP: pid 93500 tid 93500 thread 0 bound to OS proc set {64}
OMP: pid 93500 tid 93702 thread 12 bound to OS proc set {80}
OMP: pid 93500 tid 93525 thread 1 bound to OS proc set {65}
OMP: pid 93496 tid 93805 thread 19 bound to OS proc set {281}
OMP: pid 93496 tid 93693 thread 12 bound to OS proc set {16}
OMP: pid 93496 tid 93773 thread 17 bound to OS proc set {23}
OMP: pid 93500 tid 93641 thread 8 bound to OS proc set {330}
OMP: pid 93500 tid 93575 thread 4 bound to OS proc set {69}
OMP: pid 93500 tid 93542 thread 2 bound to OS proc set {322}
OMP: pid 93500 tid 93753 thread 15 bound to OS proc set {84}
OMP: pid 93496 tid 93859 thread 23 bound to OS proc set {31}
OMP: pid 93500 tid 93798 thread 18 bound to OS proc set {88}
OMP: pid 93500 tid 93624 thread 7 bound to OS proc set {73}
OMP: pid 93500 tid 93560 thread 3 bound to OS proc set {68}
OMP: pid 93500 tid 93815 thread 19 bound to OS proc set {345}
OMP: pid 93500 tid 93783 thread 17 bound to OS proc set {87}
OMP: pid 93500 tid 93768 thread 16 bound to OS proc set {341}
OMP: pid 93500 tid 93657 thread 9 bound to OS proc set {76}
OMP: pid 93500 tid 93593 thread 5 bound to OS proc set {326}
OMP: pid 93500 tid 93829 thread 20 bound to OS proc set {91}
OMP: pid 93500 tid 93687 thread 11 bound to OS proc set {334}
OMP: pid 93500 tid 93610 thread 6 bound to OS proc set {72}
OMP: pid 93500 tid 93867 thread 23 bound to OS proc set {95}
OMP: pid 93500 tid 93673 thread 10 bound to OS proc set {333}
OMP: pid 93500 tid 93853 thread 22 bound to OS proc set {349}
OMP: pid 93500 tid 93718 thread 13 bound to OS proc set {337}
OMP: pid 93500 tid 93842 thread 21 bound to OS proc set {92}
OMP: pid 93500 tid 93734 thread 14 bound to OS proc set {338}
OMP: pid 93523 tid 93523 thread 0 bound to OS proc set {32}
OMP: pid 93523 tid 93528 thread 1 bound to OS proc set {33}
OMP: pid 93523 tid 93574 thread 4 bound to OS proc set {37}
OMP: pid 93502 tid 93502 thread 0 bound to OS proc set {96}
OMP: pid 93502 tid 93544 thread 2 bound to OS proc set {354}
OMP: pid 93502 tid 93557 thread 3 bound to OS proc set {100}
OMP: pid 93502 tid 93613 thread 6 bound to OS proc set {104}
OMP: pid 93502 tid 93630 thread 7 bound to OS proc set {105}
OMP: pid 93502 tid 93647 thread 8 bound to OS proc set {362}
OMP: pid 93502 tid 93572 thread 4 bound to OS proc set {101}
OMP: pid 93502 tid 93529 thread 1 bound to OS proc set {97}
OMP: pid 93502 tid 93840 thread 20 bound to OS proc set {123}
OMP: pid 93502 tid 93761 thread 15 bound to OS proc set {116}
OMP: pid 93502 tid 93778 thread 16 bound to OS proc set {373}
OMP: pid 93502 tid 93719 thread 12 bound to OS proc set {112}
OMP: pid 93502 tid 93685 thread 10 bound to OS proc set {365}
OMP: pid 93523 tid 93539 thread 2 bound to OS proc set {290}
OMP: pid 93523 tid 93711 thread 12 bound to OS proc set {48}
OMP: pid 93523 tid 93637 thread 8 bound to OS proc set {298}
OMP: pid 93523 tid 93620 thread 7 bound to OS proc set {41}
OMP: pid 93523 tid 93758 thread 15 bound to OS proc set {52}
OMP: pid 93523 tid 93554 thread 3 bound to OS proc set {36}
OMP: pid 93523 tid 93775 thread 16 bound to OS proc set {309}
OMP: pid 93523 tid 93694 thread 11 bound to OS proc set {302}
OMP: pid 93502 tid 93700 thread 11 bound to OS proc set {366}
OMP: pid 93502 tid 93825 thread 19 bound to OS proc set {377}
OMP: pid 93502 tid 93666 thread 9 bound to OS proc set {108}
OMP: pid 93502 tid 93594 thread 5 bound to OS proc set {358}
OMP: pid 93502 tid 93795 thread 17 bound to OS proc set {119}
OMP: pid 93523 tid 93854 thread 21 bound to OS proc set {60}
OMP: pid 93523 tid 93865 thread 22 bound to OS proc set {317}
OMP: pid 93523 tid 93813 thread 18 bound to OS proc set {56}
OMP: pid 93502 tid 93810 thread 18 bound to OS proc set {120}
OMP: pid 93502 tid 93852 thread 21 bound to OS proc set {124}
OMP: pid 93523 tid 93586 thread 5 bound to OS proc set {294}
OMP: pid 93523 tid 93827 thread 19 bound to OS proc set {313}
OMP: pid 93523 tid 93603 thread 6 bound to OS proc set {40}
OMP: pid 93502 tid 93732 thread 13 bound to OS proc set {369}
OMP: pid 93502 tid 93866 thread 22 bound to OS proc set {381}
OMP: pid 93502 tid 93873 thread 23 bound to OS proc set {127}
OMP: pid 93523 tid 93727 thread 13 bound to OS proc set {305}
OMP: pid 93523 tid 93793 thread 17 bound to OS proc set {55}
OMP: pid 93523 tid 93655 thread 9 bound to OS proc set {44}
OMP: pid 93502 tid 93746 thread 14 bound to OS proc set {370}
OMP: pid 93523 tid 93672 thread 10 bound to OS proc set {301}
OMP: pid 93523 tid 93841 thread 20 bound to OS proc set {59}
OMP: pid 93523 tid 93743 thread 14 bound to OS proc set {306}
OMP: pid 93523 tid 93874 thread 23 bound to OS proc set {63}
OMP: pid 93509 tid 93509 thread 0 bound to OS proc set {128}
OMP: pid 93509 tid 93645 thread 8 bound to OS proc set {394}
OMP: pid 93509 tid 93531 thread 1 bound to OS proc set {129}
OMP: pid 93509 tid 93695 thread 11 bound to OS proc set {398}
OMP: pid 93509 tid 93623 thread 7 bound to OS proc set {137}
OMP: pid 93509 tid 93833 thread 20 bound to OS proc set {155}
OMP: pid 93509 tid 93607 thread 6 bound to OS proc set {136}
OMP: pid 93509 tid 93845 thread 21 bound to OS proc set {156}
OMP: pid 93509 tid 93595 thread 5 bound to OS proc set {390}
OMP: pid 93509 tid 93710 thread 12 bound to OS proc set {144}
OMP: pid 93509 tid 93739 thread 14 bound to OS proc set {402}
OMP: pid 93509 tid 93755 thread 15 bound to OS proc set {148}
OMP: pid 93509 tid 93546 thread 2 bound to OS proc set {386}
OMP: pid 93509 tid 93802 thread 18 bound to OS proc set {152}
OMP: pid 93509 tid 93770 thread 16 bound to OS proc set {405}
OMP: pid 93509 tid 93818 thread 19 bound to OS proc set {409}
OMP: pid 93509 tid 93680 thread 10 bound to OS proc set {397}
OMP: pid 93509 tid 93660 thread 9 bound to OS proc set {140}
OMP: pid 93505 tid 93505 thread 0 bound to OS proc set {160}
OMP: pid 93509 tid 93725 thread 13 bound to OS proc set {401}
OMP: pid 93509 tid 93562 thread 3 bound to OS proc set {132}
OMP: pid 93509 tid 93580 thread 4 bound to OS proc set {133}
OMP: pid 93505 tid 93532 thread 1 bound to OS proc set {161}
OMP: pid 93505 tid 93588 thread 4 bound to OS proc set {165}
OMP: pid 93505 tid 93551 thread 2 bound to OS proc set {418}
OMP: pid 93509 tid 93856 thread 22 bound to OS proc set {413}
OMP: pid 93509 tid 93787 thread 17 bound to OS proc set {151}
OMP: pid 93509 tid 93869 thread 23 bound to OS proc set {159}
OMP: pid 93505 tid 93571 thread 3 bound to OS proc set {164}
OMP: pid 93505 tid 93632 thread 7 bound to OS proc set {169}
OMP: pid 93505 tid 93679 thread 10 bound to OS proc set {429}
OMP: pid 93505 tid 93701 thread 11 bound to OS proc set {430}
OMP: pid 93505 tid 93716 thread 12 bound to OS proc set {176}
OMP: pid 93505 tid 93780 thread 16 bound to OS proc set {437}
OMP: pid 93505 tid 93765 thread 15 bound to OS proc set {180}
OMP: pid 93505 tid 93809 thread 18 bound to OS proc set {184}
OMP: pid 93505 tid 93602 thread 5 bound to OS proc set {422}
OMP: pid 93505 tid 93649 thread 8 bound to OS proc set {426}
OMP: pid 93505 tid 93880 thread 23 bound to OS proc set {191}
OMP: pid 93505 tid 93860 thread 22 bound to OS proc set {445}
OMP: pid 93505 tid 93665 thread 9 bound to OS proc set {172}
OMP: pid 93505 tid 93616 thread 6 bound to OS proc set {168}
OMP: pid 93505 tid 93836 thread 20 bound to OS proc set {187}
OMP: pid 93505 tid 93736 thread 13 bound to OS proc set {433}
OMP: pid 93505 tid 93750 thread 14 bound to OS proc set {434}
OMP: pid 93505 tid 93796 thread 17 bound to OS proc set {183}
OMP: pid 93505 tid 93848 thread 21 bound to OS proc set {188}
OMP: pid 93505 tid 93823 thread 19 bound to OS proc set {441}
OMP: pid 93510 tid 93510 thread 0 bound to OS proc set {192}
OMP: pid 93510 tid 93559 thread 3 bound to OS proc set {196}
OMP: pid 93510 tid 93527 thread 1 bound to OS proc set {193}
OMP: pid 93510 tid 93576 thread 4 bound to OS proc set {197}
OMP: pid 93510 tid 93543 thread 2 bound to OS proc set {450}
OMP: pid 93510 tid 93690 thread 12 bound to OS proc set {208}
OMP: pid 93510 tid 93619 thread 7 bound to OS proc set {201}
OMP: pid 93510 tid 93604 thread 6 bound to OS proc set {200}
OMP: pid 93510 tid 93752 thread 16 bound to OS proc set {469}
OMP: pid 93510 tid 93634 thread 8 bound to OS proc set {458}
OMP: pid 93510 tid 93678 thread 11 bound to OS proc set {462}
OMP: pid 93510 tid 93591 thread 5 bound to OS proc set {454}
OMP: pid 93510 tid 93786 thread 18 bound to OS proc set {216}
OMP: pid 93510 tid 93817 thread 20 bound to OS proc set {219}
OMP: pid 93510 tid 93884 thread 23 bound to OS proc set {223}
OMP: pid 93510 tid 93650 thread 9 bound to OS proc set {204}
OMP: pid 93510 tid 93801 thread 19 bound to OS proc set {473}
OMP: pid 93510 tid 93881 thread 22 bound to OS proc set {477}
OMP: pid 93510 tid 93771 thread 17 bound to OS proc set {215}
OMP: pid 93510 tid 93720 thread 14 bound to OS proc set {466}
OMP: pid 93510 tid 93704 thread 13 bound to OS proc set {465}
OMP: pid 93510 tid 93735 thread 15 bound to OS proc set {212}
OMP: pid 93510 tid 93830 thread 21 bound to OS proc set {220}
OMP: pid 93510 tid 93664 thread 10 bound to OS proc set {461}
OMP: pid 93504 tid 93504 thread 0 bound to OS proc set {224}
OMP: pid 93504 tid 93530 thread 1 bound to OS proc set {225}
OMP: pid 93504 tid 93748 thread 16 bound to OS proc set {501}
OMP: pid 93504 tid 93564 thread 4 bound to OS proc set {229}
OMP: pid 93504 tid 93807 thread 20 bound to OS proc set {251}
OMP: pid 93504 tid 93541 thread 2 bound to OS proc set {482}
OMP: pid 93504 tid 93728 thread 15 bound to OS proc set {244}
OMP: pid 93504 tid 93779 thread 18 bound to OS proc set {248}
OMP: pid 93504 tid 93628 thread 8 bound to OS proc set {490}
OMP: pid 93504 tid 93794 thread 19 bound to OS proc set {505}
OMP: pid 93504 tid 93683 thread 12 bound to OS proc set {240}
OMP: pid 93504 tid 93549 thread 3 bound to OS proc set {228}
OMP: pid 93504 tid 93597 thread 6 bound to OS proc set {232}
OMP: pid 93504 tid 93670 thread 11 bound to OS proc set {494}
OMP: pid 93504 tid 93891 thread 23 bound to OS proc set {255}
OMP: pid 93504 tid 93642 thread 9 bound to OS proc set {236}
OMP: pid 93504 tid 93612 thread 7 bound to OS proc set {233}
OMP: pid 93504 tid 93579 thread 5 bound to OS proc set {486}
OMP: pid 93504 tid 93658 thread 10 bound to OS proc set {493}
OMP: pid 93504 tid 93697 thread 13 bound to OS proc set {497}
OMP: pid 93504 tid 93887 thread 21 bound to OS proc set {252}
OMP: pid 93504 tid 93763 thread 17 bound to OS proc set {247}
OMP: pid 93504 tid 93889 thread 22 bound to OS proc set {509}
OMP: pid 93504 tid 93712 thread 14 bound to OS proc set {498}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303545, atom count : 32000000
Tue Feb 25 00:24:34 2025: Initialization Finished
Tue Feb 25 00:24:34 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303545 -1.243619295145 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0575 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0759 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0788 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0796 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0798 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0799 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0797 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0796 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0796 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0794 32000000
Tue Feb 25 00:25:05 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303545
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 31.2636 31.2636 101.54
loop 1 30.7902 30.7902 100.00
timestep 10 3.0790 30.7897 100.00
position 100 0.0035 0.3456 1.12
velocity 200 0.0031 0.6235 2.02
redistribute 101 0.0640 6.4673 21.00
atomHalo 101 0.0221 2.2365 7.26
force 101 0.2321 23.4446 76.14
commHalo 303 0.0032 0.9822 3.19
commReduce 39 0.0029 0.1138 0.37
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 31.2636 2: 31.2638 31.2637 0.0001
loop 0: 30.7902 1: 30.7902 30.7902 0.0000
timestep 0: 30.7897 1: 30.7899 30.7899 0.0001
position 3: 0.3375 1: 0.3460 0.3426 0.0027
velocity 6: 0.6210 4: 0.6411 0.6296 0.0060
redistribute 3: 5.8214 0: 6.4673 6.0984 0.2249
atomHalo 3: 1.6485 0: 2.2365 1.9111 0.2161
force 0: 23.4446 3: 24.1541 23.8475 0.2495
commHalo 3: 0.4039 0: 0.9822 0.6642 0.2144
commReduce 7: 0.0132 0: 0.1138 0.0579 0.0360
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 103.93 atoms/us
---------------------------------------------------
Tue Feb 25 00:25:05 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_4 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 94024 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 94051 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 94031 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 94030 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 94035 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 94040 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 94036 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 94039 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:25:16 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (28 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:25:16
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 94051 tid 94051 thread 0 bound to OS proc set {32}
OMP: pid 94051 tid 94084 thread 3 bound to OS proc set {35}
OMP: pid 94051 tid 94069 thread 2 bound to OS proc set {34}
OMP: pid 94051 tid 94261 thread 12 bound to OS proc set {301}
OMP: pid 94051 tid 94178 thread 8 bound to OS proc set {41}
OMP: pid 94051 tid 94135 thread 6 bound to OS proc set {294}
OMP: pid 94051 tid 94293 thread 14 bound to OS proc set {48}
OMP: pid 94051 tid 94100 thread 4 bound to OS proc set {292}
OMP: pid 94051 tid 94310 thread 15 bound to OS proc set {49}
OMP: pid 94051 tid 94246 thread 11 bound to OS proc set {300}
OMP: pid 94051 tid 94056 thread 1 bound to OS proc set {33}
OMP: pid 94051 tid 94326 thread 16 bound to OS proc set {306}
OMP: pid 94051 tid 94116 thread 5 bound to OS proc set {293}
OMP: pid 94051 tid 94368 thread 19 bound to OS proc set {54}
OMP: pid 94051 tid 94206 thread 9 bound to OS proc set {42}
OMP: pid 94051 tid 94152 thread 7 bound to OS proc set {40}
OMP: pid 94051 tid 94227 thread 10 bound to OS proc set {299}
OMP: pid 94051 tid 94355 thread 18 bound to OS proc set {308}
OMP: pid 94051 tid 94343 thread 17 bound to OS proc set {307}
OMP: pid 94051 tid 94429 thread 27 bound to OS proc set {63}
OMP: pid 94051 tid 94414 thread 24 bound to OS proc set {315}
OMP: pid 94051 tid 94380 thread 20 bound to OS proc set {55}
OMP: pid 94051 tid 94410 thread 23 bound to OS proc set {314}
OMP: pid 94051 tid 94418 thread 25 bound to OS proc set {61}
OMP: pid 94051 tid 94420 thread 26 bound to OS proc set {62}
OMP: pid 94051 tid 94400 thread 22 bound to OS proc set {313}
OMP: pid 94051 tid 94393 thread 21 bound to OS proc set {56}
OMP: pid 94051 tid 94278 thread 13 bound to OS proc set {47}
OMP: pid 94031 tid 94031 thread 0 bound to OS proc set {64}
OMP: pid 94031 tid 94087 thread 3 bound to OS proc set {67}
OMP: pid 94031 tid 94105 thread 4 bound to OS proc set {324}
OMP: pid 94031 tid 94073 thread 2 bound to OS proc set {66}
OMP: pid 94031 tid 94442 thread 27 bound to OS proc set {95}
OMP: pid 94031 tid 94134 thread 6 bound to OS proc set {326}
OMP: pid 94031 tid 94231 thread 12 bound to OS proc set {333}
OMP: pid 94031 tid 94193 thread 10 bound to OS proc set {331}
OMP: pid 94031 tid 94163 thread 8 bound to OS proc set {73}
OMP: pid 94031 tid 94121 thread 5 bound to OS proc set {325}
OMP: pid 94031 tid 94295 thread 16 bound to OS proc set {338}
OMP: pid 94031 tid 94279 thread 15 bound to OS proc set {81}
OMP: pid 94031 tid 94342 thread 19 bound to OS proc set {86}
OMP: pid 94031 tid 94428 thread 26 bound to OS proc set {94}
OMP: pid 94031 tid 94403 thread 24 bound to OS proc set {347}
OMP: pid 94031 tid 94149 thread 7 bound to OS proc set {72}
OMP: pid 94031 tid 94394 thread 23 bound to OS proc set {346}
OMP: pid 94031 tid 94357 thread 20 bound to OS proc set {87}
OMP: pid 94030 tid 94030 thread 0 bound to OS proc set {96}
OMP: pid 94030 tid 94067 thread 2 bound to OS proc set {98}
OMP: pid 94031 tid 94311 thread 17 bound to OS proc set {339}
OMP: pid 94031 tid 94179 thread 9 bound to OS proc set {74}
OMP: pid 94031 tid 94209 thread 11 bound to OS proc set {332}
OMP: pid 94031 tid 94383 thread 22 bound to OS proc set {345}
OMP: pid 94030 tid 94083 thread 3 bound to OS proc set {99}
OMP: pid 94030 tid 94053 thread 1 bound to OS proc set {97}
OMP: pid 94030 tid 94099 thread 4 bound to OS proc set {356}
OMP: pid 94030 tid 94229 thread 12 bound to OS proc set {365}
OMP: pid 94030 tid 94281 thread 16 bound to OS proc set {370}
OMP: pid 94030 tid 94296 thread 17 bound to OS proc set {371}
OMP: pid 94030 tid 94164 thread 8 bound to OS proc set {105}
OMP: pid 94030 tid 94449 thread 27 bound to OS proc set {127}
OMP: pid 94031 tid 94247 thread 13 bound to OS proc set {79}
OMP: pid 94031 tid 94408 thread 25 bound to OS proc set {93}
OMP: pid 94031 tid 94369 thread 21 bound to OS proc set {88}
OMP: pid 94031 tid 94330 thread 18 bound to OS proc set {340}
OMP: pid 94031 tid 94263 thread 14 bound to OS proc set {80}
OMP: pid 94031 tid 94054 thread 1 bound to OS proc set {65}
OMP: pid 94030 tid 94115 thread 5 bound to OS proc set {357}
OMP: pid 94030 tid 94133 thread 6 bound to OS proc set {358}
OMP: pid 94030 tid 94271 thread 15 bound to OS proc set {113}
OMP: pid 94030 tid 94245 thread 13 bound to OS proc set {111}
OMP: pid 94030 tid 94256 thread 14 bound to OS proc set {112}
OMP: pid 94035 tid 94035 thread 0 bound to OS proc set {128}
OMP: pid 94035 tid 94077 thread 2 bound to OS proc set {130}
OMP: pid 94030 tid 94180 thread 9 bound to OS proc set {106}
OMP: pid 94030 tid 94146 thread 7 bound to OS proc set {104}
OMP: pid 94030 tid 94214 thread 11 bound to OS proc set {364}
OMP: pid 94030 tid 94325 thread 19 bound to OS proc set {118}
OMP: pid 94030 tid 94427 thread 25 bound to OS proc set {125}
OMP: pid 94030 tid 94375 thread 23 bound to OS proc set {378}
OMP: pid 94035 tid 94091 thread 3 bound to OS proc set {131}
OMP: pid 94030 tid 94312 thread 18 bound to OS proc set {372}
OMP: pid 94030 tid 94386 thread 24 bound to OS proc set {379}
OMP: pid 94030 tid 94194 thread 10 bound to OS proc set {363}
OMP: pid 94030 tid 94337 thread 20 bound to OS proc set {119}
OMP: pid 94030 tid 94441 thread 26 bound to OS proc set {126}
OMP: pid 94030 tid 94362 thread 22 bound to OS proc set {377}
OMP: pid 94030 tid 94350 thread 21 bound to OS proc set {120}
OMP: pid 94035 tid 94318 thread 16 bound to OS proc set {402}
OMP: pid 94035 tid 94059 thread 1 bound to OS proc set {129}
OMP: pid 94035 tid 94431 thread 24 bound to OS proc set {411}
OMP: pid 94035 tid 94446 thread 26 bound to OS proc set {158}
OMP: pid 94035 tid 94192 thread 9 bound to OS proc set {138}
OMP: pid 94035 tid 94111 thread 4 bound to OS proc set {388}
OMP: pid 94035 tid 94356 thread 19 bound to OS proc set {150}
OMP: pid 94024 tid 94024 thread 0 bound to OS proc set {0}
OMP: pid 94035 tid 94264 thread 13 bound to OS proc set {143}
OMP: pid 94035 tid 94128 thread 5 bound to OS proc set {389}
OMP: pid 94035 tid 94401 thread 23 bound to OS proc set {410}
OMP: pid 94035 tid 94211 thread 10 bound to OS proc set {395}
OMP: pid 94035 tid 94176 thread 8 bound to OS proc set {137}
OMP: pid 94035 tid 94162 thread 7 bound to OS proc set {136}
OMP: pid 94035 tid 94147 thread 6 bound to OS proc set {390}
OMP: pid 94024 tid 94213 thread 11 bound to OS proc set {268}
OMP: pid 94024 tid 94168 thread 8 bound to OS proc set {9}
OMP: pid 94024 tid 94136 thread 6 bound to OS proc set {262}
OMP: pid 94035 tid 94381 thread 21 bound to OS proc set {152}
OMP: pid 94035 tid 94439 thread 25 bound to OS proc set {157}
OMP: pid 94024 tid 94095 thread 4 bound to OS proc set {260}
OMP: pid 94024 tid 94182 thread 9 bound to OS proc set {10}
OMP: pid 94024 tid 94055 thread 1 bound to OS proc set {1}
OMP: pid 94024 tid 94065 thread 2 bound to OS proc set {2}
OMP: pid 94035 tid 94284 thread 14 bound to OS proc set {144}
OMP: pid 94035 tid 94344 thread 18 bound to OS proc set {404}
OMP: pid 94035 tid 94371 thread 20 bound to OS proc set {151}
OMP: pid 94024 tid 94080 thread 3 bound to OS proc set {3}
OMP: pid 94024 tid 94197 thread 10 bound to OS proc set {267}
OMP: pid 94024 tid 94151 thread 7 bound to OS proc set {8}
OMP: pid 94035 tid 94226 thread 11 bound to OS proc set {396}
OMP: pid 94035 tid 94333 thread 17 bound to OS proc set {403}
OMP: pid 94024 tid 94110 thread 5 bound to OS proc set {261}
OMP: pid 94024 tid 94276 thread 15 bound to OS proc set {17}
OMP: pid 94035 tid 94239 thread 12 bound to OS proc set {397}
OMP: pid 94035 tid 94300 thread 15 bound to OS proc set {145}
OMP: pid 94035 tid 94392 thread 22 bound to OS proc set {409}
OMP: pid 94040 tid 94040 thread 0 bound to OS proc set {160}
OMP: pid 94040 tid 94057 thread 1 bound to OS proc set {161}
OMP: pid 94024 tid 94228 thread 12 bound to OS proc set {269}
OMP: pid 94024 tid 94244 thread 13 bound to OS proc set {15}
OMP: pid 94024 tid 94257 thread 14 bound to OS proc set {16}
OMP: pid 94024 tid 94348 thread 20 bound to OS proc set {23}
OMP: pid 94024 tid 94287 thread 16 bound to OS proc set {274}
OMP: pid 94024 tid 94372 thread 21 bound to OS proc set {24}
OMP: pid 94035 tid 94455 thread 27 bound to OS proc set {159}
OMP: pid 94040 tid 94072 thread 2 bound to OS proc set {162}
OMP: pid 94040 tid 94160 thread 7 bound to OS proc set {168}
OMP: pid 94040 tid 94109 thread 4 bound to OS proc set {420}
OMP: pid 94040 tid 94092 thread 3 bound to OS proc set {163}
OMP: pid 94024 tid 94320 thread 18 bound to OS proc set {276}
OMP: pid 94024 tid 94334 thread 19 bound to OS proc set {22}
OMP: pid 94024 tid 94412 thread 26 bound to OS proc set {30}
OMP: pid 94024 tid 94385 thread 22 bound to OS proc set {281}
OMP: pid 94024 tid 94307 thread 17 bound to OS proc set {275}
OMP: pid 94040 tid 94145 thread 6 bound to OS proc set {422}
OMP: pid 94040 tid 94201 thread 10 bound to OS proc set {427}
OMP: pid 94040 tid 94232 thread 12 bound to OS proc set {429}
OMP: pid 94040 tid 94327 thread 18 bound to OS proc set {436}
OMP: pid 94024 tid 94396 thread 23 bound to OS proc set {282}
OMP: pid 94024 tid 94409 thread 25 bound to OS proc set {29}
OMP: pid 94040 tid 94288 thread 16 bound to OS proc set {434}
OMP: pid 94040 tid 94275 thread 15 bound to OS proc set {177}
OMP: pid 94040 tid 94175 thread 8 bound to OS proc set {169}
OMP: pid 94024 tid 94404 thread 24 bound to OS proc set {283}
OMP: pid 94040 tid 94443 thread 24 bound to OS proc set {443}
OMP: pid 94040 tid 94347 thread 19 bound to OS proc set {182}
OMP: pid 94036 tid 94036 thread 0 bound to OS proc set {192}
OMP: pid 94024 tid 94416 thread 27 bound to OS proc set {31}
OMP: pid 94040 tid 94305 thread 17 bound to OS proc set {435}
OMP: pid 94040 tid 94459 thread 26 bound to OS proc set {190}
OMP: pid 94040 tid 94122 thread 5 bound to OS proc set {421}
OMP: pid 94040 tid 94361 thread 20 bound to OS proc set {183}
OMP: pid 94036 tid 94058 thread 1 bound to OS proc set {193}
OMP: pid 94036 tid 94096 thread 4 bound to OS proc set {452}
OMP: pid 94036 tid 94081 thread 3 bound to OS proc set {195}
OMP: pid 94040 tid 94262 thread 14 bound to OS proc set {176}
OMP: pid 94040 tid 94432 thread 23 bound to OS proc set {442}
OMP: pid 94036 tid 94142 thread 8 bound to OS proc set {201}
OMP: pid 94036 tid 94130 thread 7 bound to OS proc set {200}
OMP: pid 94040 tid 94248 thread 13 bound to OS proc set {175}
OMP: pid 94040 tid 94187 thread 9 bound to OS proc set {170}
OMP: pid 94040 tid 94216 thread 11 bound to OS proc set {428}
OMP: pid 94040 tid 94376 thread 21 bound to OS proc set {184}
OMP: pid 94040 tid 94388 thread 22 bound to OS proc set {441}
OMP: pid 94036 tid 94198 thread 12 bound to OS proc set {461}
OMP: pid 94036 tid 94108 thread 5 bound to OS proc set {453}
OMP: pid 94036 tid 94319 thread 20 bound to OS proc set {215}
OMP: pid 94040 tid 94452 thread 25 bound to OS proc set {189}
OMP: pid 94036 tid 94260 thread 16 bound to OS proc set {466}
OMP: pid 94036 tid 94157 thread 9 bound to OS proc set {202}
OMP: pid 94036 tid 94462 thread 26 bound to OS proc set {222}
OMP: pid 94036 tid 94118 thread 6 bound to OS proc set {454}
OMP: pid 94036 tid 94222 thread 14 bound to OS proc set {208}
OMP: pid 94036 tid 94447 thread 24 bound to OS proc set {475}
OMP: pid 94036 tid 94304 thread 19 bound to OS proc set {214}
OMP: pid 94036 tid 94290 thread 18 bound to OS proc set {468}
OMP: pid 94036 tid 94070 thread 2 bound to OS proc set {194}
OMP: pid 94036 tid 94212 thread 13 bound to OS proc set {207}
OMP: pid 94036 tid 94438 thread 23 bound to OS proc set {474}
OMP: pid 94036 tid 94430 thread 22 bound to OS proc set {473}
OMP: pid 94036 tid 94456 thread 25 bound to OS proc set {221}
OMP: pid 94036 tid 94236 thread 15 bound to OS proc set {209}
OMP: pid 94036 tid 94273 thread 17 bound to OS proc set {467}
OMP: pid 94036 tid 94186 thread 11 bound to OS proc set {460}
OMP: pid 94036 tid 94332 thread 21 bound to OS proc set {216}
OMP: pid 94036 tid 94170 thread 10 bound to OS proc set {459}
OMP: pid 94036 tid 94466 thread 27 bound to OS proc set {223}
OMP: pid 94040 tid 94464 thread 27 bound to OS proc set {191}
OMP: pid 94039 tid 94039 thread 0 bound to OS proc set {224}
OMP: pid 94039 tid 94060 thread 1 bound to OS proc set {225}
OMP: pid 94039 tid 94094 thread 3 bound to OS proc set {227}
OMP: pid 94039 tid 94074 thread 2 bound to OS proc set {226}
OMP: pid 94039 tid 94112 thread 4 bound to OS proc set {484}
OMP: pid 94039 tid 94207 thread 10 bound to OS proc set {491}
OMP: pid 94039 tid 94477 thread 24 bound to OS proc set {507}
OMP: pid 94039 tid 94174 thread 8 bound to OS proc set {233}
OMP: pid 94039 tid 94481 thread 26 bound to OS proc set {254}
OMP: pid 94039 tid 94241 thread 12 bound to OS proc set {493}
OMP: pid 94039 tid 94303 thread 16 bound to OS proc set {498}
OMP: pid 94039 tid 94289 thread 15 bound to OS proc set {241}
OMP: pid 94039 tid 94156 thread 7 bound to OS proc set {232}
OMP: pid 94039 tid 94479 thread 25 bound to OS proc set {253}
OMP: pid 94039 tid 94140 thread 6 bound to OS proc set {486}
OMP: pid 94039 tid 94324 thread 17 bound to OS proc set {499}
OMP: pid 94039 tid 94370 thread 20 bound to OS proc set {247}
OMP: pid 94039 tid 94125 thread 5 bound to OS proc set {485}
OMP: pid 94039 tid 94345 thread 18 bound to OS proc set {500}
OMP: pid 94039 tid 94358 thread 19 bound to OS proc set {246}
OMP: pid 94039 tid 94190 thread 9 bound to OS proc set {234}
OMP: pid 94039 tid 94255 thread 13 bound to OS proc set {239}
OMP: pid 94039 tid 94223 thread 11 bound to OS proc set {492}
OMP: pid 94039 tid 94473 thread 22 bound to OS proc set {505}
OMP: pid 94039 tid 94475 thread 23 bound to OS proc set {506}
OMP: pid 94039 tid 94272 thread 14 bound to OS proc set {240}
OMP: pid 94039 tid 94483 thread 27 bound to OS proc set {255}
OMP: pid 94039 tid 94469 thread 21 bound to OS proc set {248}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303492, atom count : 32000000
Tue Feb 25 00:25:17 2025: Initialization Finished
Tue Feb 25 00:25:17 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303492 -1.243619295092 0.077555991600 600.0000 0.0000 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0519 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0678 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0712 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0728 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0730 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0731 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0769 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0776 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0772 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0770 32000000
Tue Feb 25 00:25:46 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303492
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 29.1866 29.1866 101.56
loop 1 28.7372 28.7372 100.00
timestep 10 2.8737 28.7367 100.00
position 100 0.0033 0.3271 1.14
velocity 200 0.0030 0.5950 2.07
redistribute 101 0.0673 6.7930 23.64
atomHalo 101 0.0254 2.5641 8.92
force 101 0.2083 21.0423 73.22
commHalo 303 0.0045 1.3655 4.75
commReduce 39 0.0035 0.1377 0.48
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 2: 29.1866 1: 29.1870 29.1868 0.0002
loop 0: 28.7372 4: 28.7372 28.7372 0.0000
timestep 0: 28.7367 5: 28.7369 28.7369 0.0001
position 5: 0.3237 3: 0.3364 0.3284 0.0047
velocity 0: 0.5950 4: 0.6118 0.6004 0.0053
redistribute 1: 5.8105 5: 7.1892 6.7306 0.4014
atomHalo 1: 1.5970 5: 2.9315 2.5193 0.3975
force 5: 20.6092 1: 22.1409 21.1077 0.4490
commHalo 1: 0.3645 4: 1.7456 1.3005 0.4006
commReduce 1: 0.0140 4: 0.1790 0.1263 0.0485
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 111.36 atoms/us
---------------------------------------------------
Tue Feb 25 00:25:46 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_5 #
#################################################################################################################################################################################################
* Info: Detected 8 Lprof instances in gmz10.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.11 Build 20231005 (id: 74c4a23)
[0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): File "" not found
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2024.0.0/mpi/2021.11/opt/mpi/etc/tuning_generic_shm.dat"
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 94621 gmz10.benchmarkcenter.megware.com {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,
30,31,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,27
4,275,276,277,278,279,280,281,282,283,284,285,286,287}
[0] MPI startup(): 1 94641 gmz10.benchmarkcenter.megware.com {32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58
,59,60,61,62,63,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,
304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319}
[0] MPI startup(): 2 94619 gmz10.benchmarkcenter.megware.com {64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90
,91,92,93,94,95,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,
336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351}
[0] MPI startup(): 3 94624 gmz10.benchmarkcenter.megware.com {96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,
117,118,119,120,121,122,123,124,125,126,127,352,353,354,355,356,357,358,359,360,
361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,
381,382,383}
[0] MPI startup(): 4 94630 gmz10.benchmarkcenter.megware.com {128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,
148,149,150,151,152,153,154,155,156,157,158,159,384,385,386,387,388,389,390,391,
392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,
412,413,414,415}
[0] MPI startup(): 5 94631 gmz10.benchmarkcenter.megware.com {160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,
180,181,182,183,184,185,186,187,188,189,190,191,416,417,418,419,420,421,422,423,
424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,
444,445,446,447}
[0] MPI startup(): 6 94627 gmz10.benchmarkcenter.megware.com {192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,
212,213,214,215,216,217,218,219,220,221,222,223,448,449,450,451,452,453,454,455,
456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,
476,477,478,479}
[0] MPI startup(): 7 94632 gmz10.benchmarkcenter.megware.com {224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,
244,245,246,247,248,249,250,251,252,253,254,255,480,481,482,483,484,485,486,487,
488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,
508,509,510,511}
Tue Feb 25 00:25:58 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: gmz10.benchmarkcenter.megware.com
kernel name: 'Linux'
kernel release: '5.14.0-503.19.1.el9_5.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 -DDO_MPI -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-02-25, 00:25:58
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 200
ny: 200
nz: 200
xproc: 2
yproc: 2
zproc: 2
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 94621 tid 94621 thread 0 bound to OS proc set {0}
OMP: pid 94621 tid 94668 thread 3 bound to OS proc set {3}
OMP: pid 94621 tid 94643 thread 1 bound to OS proc set {1}
OMP: pid 94621 tid 94652 thread 2 bound to OS proc set {2}
OMP: pid 94621 tid 94684 thread 4 bound to OS proc set {4}
OMP: pid 94621 tid 94844 thread 14 bound to OS proc set {14}
OMP: pid 94621 tid 94993 thread 24 bound to OS proc set {24}
OMP: pid 94621 tid 94746 thread 8 bound to OS proc set {8}
OMP: pid 94621 tid 94715 thread 6 bound to OS proc set {6}
OMP: pid 94621 tid 94877 thread 16 bound to OS proc set {16}
OMP: pid 94621 tid 94730 thread 7 bound to OS proc set {7}
OMP: pid 94621 tid 94924 thread 19 bound to OS proc set {19}
OMP: pid 94621 tid 94999 thread 25 bound to OS proc set {25}
OMP: pid 94621 tid 95024 thread 28 bound to OS proc set {28}
OMP: pid 94621 tid 95004 thread 26 bound to OS proc set {26}
OMP: pid 94621 tid 94967 thread 22 bound to OS proc set {22}
OMP: pid 94621 tid 95070 thread 31 bound to OS proc set {31}
OMP: pid 94621 tid 95009 thread 27 bound to OS proc set {27}
OMP: pid 94621 tid 94982 thread 23 bound to OS proc set {23}
OMP: pid 94621 tid 94860 thread 15 bound to OS proc set {15}
OMP: pid 94621 tid 95054 thread 30 bound to OS proc set {30}
OMP: pid 94621 tid 94939 thread 20 bound to OS proc set {20}
OMP: pid 94621 tid 94810 thread 12 bound to OS proc set {12}
OMP: pid 94621 tid 94762 thread 9 bound to OS proc set {9}
OMP: pid 94621 tid 94777 thread 10 bound to OS proc set {10}
OMP: pid 94621 tid 94826 thread 13 bound to OS proc set {13}
OMP: pid 94621 tid 95038 thread 29 bound to OS proc set {29}
OMP: pid 94621 tid 94791 thread 11 bound to OS proc set {11}
OMP: pid 94621 tid 94909 thread 18 bound to OS proc set {18}
OMP: pid 94621 tid 94699 thread 5 bound to OS proc set {5}
OMP: pid 94641 tid 94641 thread 0 bound to OS proc set {32}
OMP: pid 94641 tid 94658 thread 2 bound to OS proc set {34}
OMP: pid 94641 tid 94674 thread 3 bound to OS proc set {35}
OMP: pid 94641 tid 94646 thread 1 bound to OS proc set {33}
OMP: pid 94641 tid 94875 thread 15 bound to OS proc set {47}
OMP: pid 94621 tid 94953 thread 21 bound to OS proc set {21}
OMP: pid 94621 tid 94893 thread 17 bound to OS proc set {17}
OMP: pid 94641 tid 94690 thread 4 bound to OS proc set {36}
OMP: pid 94641 tid 94805 thread 11 bound to OS proc set {43}
OMP: pid 94641 tid 94727 thread 6 bound to OS proc set {38}
OMP: pid 94641 tid 94843 thread 13 bound to OS proc set {45}
OMP: pid 94641 tid 94743 thread 7 bound to OS proc set {39}
OMP: pid 94641 tid 94895 thread 16 bound to OS proc set {48}
OMP: pid 94641 tid 94948 thread 19 bound to OS proc set {51}
OMP: pid 94641 tid 94861 thread 14 bound to OS proc set {46}
OMP: pid 94641 tid 94760 thread 8 bound to OS proc set {40}
OMP: pid 94641 tid 95002 thread 24 bound to OS proc set {56}
OMP: pid 94641 tid 95034 thread 28 bound to OS proc set {60}
OMP: pid 94641 tid 94709 thread 5 bound to OS proc set {37}
OMP: pid 94641 tid 95083 thread 31 bound to OS proc set {63}
OMP: pid 94641 tid 94914 thread 17 bound to OS proc set {49}
OMP: pid 94641 tid 94822 thread 12 bound to OS proc set {44}
OMP: pid 94641 tid 94931 thread 18 bound to OS proc set {50}
OMP: pid 94641 tid 95017 thread 27 bound to OS proc set {59}
OMP: pid 94641 tid 94963 thread 20 bound to OS proc set {52}
OMP: pid 94641 tid 94773 thread 9 bound to OS proc set {41}
OMP: pid 94641 tid 95010 thread 26 bound to OS proc set {58}
OMP: pid 94641 tid 95006 thread 25 bound to OS proc set {57}
OMP: pid 94641 tid 94986 thread 22 bound to OS proc set {54}
OMP: pid 94641 tid 94786 thread 10 bound to OS proc set {42}
OMP: pid 94641 tid 95049 thread 29 bound to OS proc set {61}
OMP: pid 94641 tid 94996 thread 23 bound to OS proc set {55}
OMP: pid 94641 tid 94976 thread 21 bound to OS proc set {53}
OMP: pid 94619 tid 94619 thread 0 bound to OS proc set {64}
OMP: pid 94619 tid 94675 thread 3 bound to OS proc set {67}
OMP: pid 94619 tid 94644 thread 1 bound to OS proc set {65}
OMP: pid 94619 tid 94663 thread 2 bound to OS proc set {66}
OMP: pid 94619 tid 94759 thread 8 bound to OS proc set {72}
OMP: pid 94619 tid 94692 thread 4 bound to OS proc set {68}
OMP: pid 94619 tid 94745 thread 7 bound to OS proc set {71}
OMP: pid 94619 tid 95088 thread 30 bound to OS proc set {94}
OMP: pid 94619 tid 94710 thread 5 bound to OS proc set {69}
OMP: pid 94619 tid 94933 thread 19 bound to OS proc set {83}
OMP: pid 94619 tid 94918 thread 18 bound to OS proc set {82}
OMP: pid 94619 tid 95051 thread 28 bound to OS proc set {92}
OMP: pid 94619 tid 94886 thread 16 bound to OS proc set {80}
OMP: pid 94619 tid 94804 thread 11 bound to OS proc set {75}
OMP: pid 94619 tid 95100 thread 31 bound to OS proc set {95}
OMP: pid 94619 tid 94834 thread 13 bound to OS proc set {77}
OMP: pid 94619 tid 94728 thread 6 bound to OS proc set {70}
OMP: pid 94619 tid 95023 thread 26 bound to OS proc set {90}
OMP: pid 94619 tid 94819 thread 12 bound to OS proc set {76}
OMP: pid 94619 tid 94994 thread 24 bound to OS proc set {88}
OMP: pid 94619 tid 94792 thread 10 bound to OS proc set {74}
OMP: pid 94619 tid 94975 thread 22 bound to OS proc set {86}
OMP: pid 94619 tid 94949 thread 20 bound to OS proc set {84}
OMP: pid 94624 tid 94624 thread 0 bound to OS proc set {96}
OMP: pid 94624 tid 94645 thread 1 bound to OS proc set {97}
OMP: pid 94624 tid 94673 thread 3 bound to OS proc set {99}
OMP: pid 94624 tid 94750 thread 8 bound to OS proc set {104}
OMP: pid 94624 tid 94657 thread 2 bound to OS proc set {98}
OMP: pid 94624 tid 94734 thread 7 bound to OS proc set {103}
OMP: pid 94624 tid 94705 thread 5 bound to OS proc set {101}
OMP: pid 94624 tid 94689 thread 4 bound to OS proc set {100}
OMP: pid 94624 tid 94720 thread 6 bound to OS proc set {102}
OMP: pid 94624 tid 94796 thread 11 bound to OS proc set {107}
OMP: pid 94624 tid 94871 thread 16 bound to OS proc set {112}
OMP: pid 94624 tid 95067 thread 28 bound to OS proc set {124}
OMP: pid 94624 tid 94991 thread 24 bound to OS proc set {120}
OMP: pid 94624 tid 94811 thread 12 bound to OS proc set {108}
OMP: pid 94624 tid 94783 thread 10 bound to OS proc set {106}
OMP: pid 94624 tid 94858 thread 15 bound to OS proc set {111}
OMP: pid 94624 tid 94934 thread 20 bound to OS proc set {116}
OMP: pid 94619 tid 94984 thread 23 bound to OS proc set {87}
OMP: pid 94619 tid 94850 thread 14 bound to OS proc set {78}
OMP: pid 94619 tid 95037 thread 27 bound to OS proc set {91}
OMP: pid 94619 tid 95069 thread 29 bound to OS proc set {93}
OMP: pid 94624 tid 95020 thread 25 bound to OS proc set {121}
OMP: pid 94624 tid 94766 thread 9 bound to OS proc set {105}
OMP: pid 94624 tid 95053 thread 27 bound to OS proc set {123}
OMP: pid 94624 tid 94913 thread 19 bound to OS proc set {115}
OMP: pid 94619 tid 94778 thread 9 bound to OS proc set {73}
OMP: pid 94624 tid 94824 thread 13 bound to OS proc set {109}
OMP: pid 94624 tid 95033 thread 26 bound to OS proc set {122}
OMP: pid 94624 tid 94980 thread 23 bound to OS proc set {119}
OMP: pid 94624 tid 95106 thread 31 bound to OS proc set {127}
OMP: pid 94624 tid 94841 thread 14 bound to OS proc set {110}
OMP: pid 94624 tid 94900 thread 18 bound to OS proc set {114}
OMP: pid 94624 tid 95082 thread 29 bound to OS proc set {125}
OMP: pid 94624 tid 95094 thread 30 bound to OS proc set {126}
OMP: pid 94624 tid 94950 thread 21 bound to OS proc set {117}
OMP: pid 94624 tid 94884 thread 17 bound to OS proc set {113}
OMP: pid 94624 tid 94964 thread 22 bound to OS proc set {118}
OMP: pid 94619 tid 94870 thread 15 bound to OS proc set {79}
OMP: pid 94619 tid 95000 thread 25 bound to OS proc set {89}
OMP: pid 94619 tid 94901 thread 17 bound to OS proc set {81}
OMP: pid 94619 tid 94961 thread 21 bound to OS proc set {85}
OMP: pid 94630 tid 94630 thread 0 bound to OS proc set {128}
OMP: pid 94641 tid 95065 thread 30 bound to OS proc set {62}
OMP: pid 94630 tid 94666 thread 2 bound to OS proc set {130}
OMP: pid 94630 tid 94649 thread 1 bound to OS proc set {129}
OMP: pid 94630 tid 94682 thread 3 bound to OS proc set {131}
OMP: pid 94630 tid 94832 thread 12 bound to OS proc set {140}
OMP: pid 94630 tid 94740 thread 7 bound to OS proc set {135}
OMP: pid 94630 tid 94697 thread 4 bound to OS proc set {132}
OMP: pid 94630 tid 94776 thread 9 bound to OS proc set {137}
OMP: pid 94630 tid 95118 thread 31 bound to OS proc set {159}
OMP: pid 94630 tid 94712 thread 5 bound to OS proc set {133}
OMP: pid 94630 tid 94847 thread 13 bound to OS proc set {141}
OMP: pid 94630 tid 94863 thread 14 bound to OS proc set {142}
OMP: pid 94630 tid 95087 thread 28 bound to OS proc set {156}
OMP: pid 94630 tid 94756 thread 8 bound to OS proc set {136}
OMP: pid 94630 tid 94799 thread 10 bound to OS proc set {138}
OMP: pid 94630 tid 95073 thread 27 bound to OS proc set {155}
OMP: pid 94630 tid 94940 thread 19 bound to OS proc set {147}
OMP: pid 94630 tid 94954 thread 20 bound to OS proc set {148}
OMP: pid 94630 tid 95022 thread 24 bound to OS proc set {152}
OMP: pid 94630 tid 95099 thread 29 bound to OS proc set {157}
OMP: pid 94631 tid 94631 thread 0 bound to OS proc set {160}
OMP: pid 94630 tid 95058 thread 26 bound to OS proc set {154}
OMP: pid 94630 tid 94990 thread 23 bound to OS proc set {151}
OMP: pid 94630 tid 94726 thread 6 bound to OS proc set {134}
OMP: pid 94630 tid 94816 thread 11 bound to OS proc set {139}
OMP: pid 94630 tid 95112 thread 30 bound to OS proc set {158}
OMP: pid 94630 tid 94968 thread 21 bound to OS proc set {149}
OMP: pid 94630 tid 94876 thread 15 bound to OS proc set {143}
OMP: pid 94630 tid 94908 thread 17 bound to OS proc set {145}
OMP: pid 94630 tid 94892 thread 16 bound to OS proc set {144}
OMP: pid 94630 tid 95042 thread 25 bound to OS proc set {153}
OMP: pid 94630 tid 94925 thread 18 bound to OS proc set {146}
OMP: pid 94630 tid 94981 thread 22 bound to OS proc set {150}
OMP: pid 94631 tid 94647 thread 1 bound to OS proc set {161}
OMP: pid 94631 tid 94664 thread 2 bound to OS proc set {162}
OMP: pid 94631 tid 94828 thread 12 bound to OS proc set {172}
OMP: pid 94631 tid 94681 thread 3 bound to OS proc set {163}
OMP: pid 94631 tid 94701 thread 4 bound to OS proc set {164}
OMP: pid 94631 tid 94812 thread 11 bound to OS proc set {171}
OMP: pid 94631 tid 94767 thread 8 bound to OS proc set {168}
OMP: pid 94631 tid 94867 thread 15 bound to OS proc set {175}
OMP: pid 94631 tid 94717 thread 5 bound to OS proc set {165}
OMP: pid 94631 tid 94749 thread 7 bound to OS proc set {167}
OMP: pid 94631 tid 94733 thread 6 bound to OS proc set {166}
OMP: pid 94631 tid 95124 thread 31 bound to OS proc set {191}
OMP: pid 94631 tid 94797 thread 10 bound to OS proc set {170}
OMP: pid 94631 tid 94896 thread 17 bound to OS proc set {177}
OMP: pid 94631 tid 94881 thread 16 bound to OS proc set {176}
OMP: pid 94631 tid 94852 thread 14 bound to OS proc set {174}
OMP: pid 94631 tid 94910 thread 18 bound to OS proc set {178}
OMP: pid 94631 tid 95091 thread 28 bound to OS proc set {188}
OMP: pid 94631 tid 95103 thread 29 bound to OS proc set {189}
OMP: pid 94631 tid 95025 thread 23 bound to OS proc set {183}
OMP: pid 94631 tid 94781 thread 9 bound to OS proc set {169}
OMP: pid 94631 tid 94944 thread 20 bound to OS proc set {180}
OMP: pid 94631 tid 95039 thread 24 bound to OS proc set {184}
OMP: pid 94631 tid 95116 thread 30 bound to OS proc set {190}
OMP: pid 94631 tid 95079 thread 27 bound to OS proc set {187}
OMP: pid 94631 tid 94972 thread 22 bound to OS proc set {182}
OMP: pid 94631 tid 95050 thread 25 bound to OS proc set {185}
OMP: pid 94631 tid 95066 thread 26 bound to OS proc set {186}
OMP: pid 94631 tid 94958 thread 21 bound to OS proc set {181}
OMP: pid 94631 tid 94840 thread 13 bound to OS proc set {173}
OMP: pid 94631 tid 94929 thread 19 bound to OS proc set {179}
OMP: pid 94627 tid 94627 thread 0 bound to OS proc set {192}
OMP: pid 94627 tid 94665 thread 2 bound to OS proc set {194}
OMP: pid 94627 tid 94696 thread 4 bound to OS proc set {196}
OMP: pid 94627 tid 94650 thread 1 bound to OS proc set {193}
OMP: pid 94627 tid 94680 thread 3 bound to OS proc set {195}
OMP: pid 94627 tid 94755 thread 8 bound to OS proc set {200}
OMP: pid 94627 tid 95052 thread 24 bound to OS proc set {216}
OMP: pid 94627 tid 94775 thread 9 bound to OS proc set {201}
OMP: pid 94627 tid 94741 thread 7 bound to OS proc set {199}
OMP: pid 94627 tid 95068 thread 25 bound to OS proc set {217}
OMP: pid 94627 tid 94885 thread 15 bound to OS proc set {207}
OMP: pid 94627 tid 94794 thread 10 bound to OS proc set {202}
OMP: pid 94627 tid 94725 thread 6 bound to OS proc set {198}
OMP: pid 94627 tid 94902 thread 16 bound to OS proc set {208}
OMP: pid 94627 tid 94848 thread 13 bound to OS proc set {205}
OMP: pid 94627 tid 94945 thread 19 bound to OS proc set {211}
OMP: pid 94627 tid 95114 thread 28 bound to OS proc set {220}
OMP: pid 94627 tid 95105 thread 27 bound to OS proc set {219}
OMP: pid 94627 tid 95130 thread 30 bound to OS proc set {222}
OMP: pid 94627 tid 94831 thread 12 bound to OS proc set {204}
OMP: pid 94627 tid 94865 thread 14 bound to OS proc set {206}
OMP: pid 94627 tid 95085 thread 26 bound to OS proc set {218}
OMP: pid 94627 tid 95035 thread 23 bound to OS proc set {215}
OMP: pid 94627 tid 95123 thread 29 bound to OS proc set {221}
OMP: pid 94627 tid 94917 thread 17 bound to OS proc set {209}
OMP: pid 94627 tid 94813 thread 11 bound to OS proc set {203}
OMP: pid 94627 tid 94932 thread 18 bound to OS proc set {210}
OMP: pid 94627 tid 94957 thread 20 bound to OS proc set {212}
OMP: pid 94627 tid 94711 thread 5 bound to OS proc set {197}
OMP: pid 94627 tid 95021 thread 22 bound to OS proc set {214}
OMP: pid 94627 tid 95134 thread 31 bound to OS proc set {223}
OMP: pid 94627 tid 94971 thread 21 bound to OS proc set {213}
OMP: pid 94632 tid 94632 thread 0 bound to OS proc set {224}
OMP: pid 94632 tid 94661 thread 2 bound to OS proc set {226}
OMP: pid 94632 tid 94648 thread 1 bound to OS proc set {225}
OMP: pid 94632 tid 94691 thread 4 bound to OS proc set {228}
OMP: pid 94632 tid 94878 thread 16 bound to OS proc set {240}
OMP: pid 94632 tid 94742 thread 7 bound to OS proc set {231}
OMP: pid 94632 tid 94754 thread 8 bound to OS proc set {232}
OMP: pid 94632 tid 94723 thread 6 bound to OS proc set {230}
OMP: pid 94632 tid 94676 thread 3 bound to OS proc set {227}
OMP: pid 94632 tid 94907 thread 18 bound to OS proc set {242}
OMP: pid 94632 tid 95122 thread 28 bound to OS proc set {252}
OMP: pid 94632 tid 94894 thread 17 bound to OS proc set {241}
OMP: pid 94632 tid 94768 thread 9 bound to OS proc set {233}
OMP: pid 94632 tid 95133 thread 30 bound to OS proc set {254}
OMP: pid 94632 tid 94922 thread 19 bound to OS proc set {243}
OMP: pid 94632 tid 95137 thread 31 bound to OS proc set {255}
OMP: pid 94632 tid 95074 thread 24 bound to OS proc set {248}
OMP: pid 94632 tid 94856 thread 15 bound to OS proc set {239}
OMP: pid 94632 tid 95110 thread 27 bound to OS proc set {251}
OMP: pid 94632 tid 94938 thread 20 bound to OS proc set {244}
OMP: pid 94632 tid 94829 thread 13 bound to OS proc set {237}
OMP: pid 94632 tid 94815 thread 12 bound to OS proc set {236}
OMP: pid 94632 tid 95089 thread 25 bound to OS proc set {249}
OMP: pid 94632 tid 94800 thread 11 bound to OS proc set {235}
OMP: pid 94632 tid 95026 thread 21 bound to OS proc set {245}
OMP: pid 94632 tid 95129 thread 29 bound to OS proc set {253}
OMP: pid 94632 tid 94842 thread 14 bound to OS proc set {238}
OMP: pid 94632 tid 94784 thread 10 bound to OS proc set {234}
OMP: pid 94632 tid 95057 thread 23 bound to OS proc set {247}
OMP: pid 94632 tid 94707 thread 5 bound to OS proc set {229}
OMP: pid 94632 tid 95041 thread 22 bound to OS proc set {246}
OMP: pid 94632 tid 95101 thread 26 bound to OS proc set {250}
Simulation data:
Total atoms : 32000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 723.0000000000, 723.0000000000, 723.0000000000 ]
Decomposition data:
Processors : 2, 2, 2
Local boxes : 62, 62, 62 = 238328
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303487, atom count : 32000000
Tue Feb 25 00:25:58 2025: Initialization Finished
Tue Feb 25 00:25:58 2025: 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 32000000
10 10.00 -1.166059648980 -1.233154817498 0.067095168517 519.0715 0.0512 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0670 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0695 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0702 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0704 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0705 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0704 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0703 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0702 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0701 32000000
Tue Feb 25 00:26:25 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303487
Final energy : -1.166049798760
eFinal/eInitial : 0.999988
Final atom count : 32000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 27.6308 27.6308 101.62
loop 1 27.1893 27.1893 100.00
timestep 10 2.7189 27.1887 100.00
position 100 0.0032 0.3186 1.17
velocity 200 0.0030 0.5995 2.20
redistribute 101 0.0649 6.5531 24.10
atomHalo 101 0.0222 2.2407 8.24
force 101 0.1959 19.7820 72.76
commHalo 303 0.0032 0.9669 3.56
commReduce 39 0.0024 0.0948 0.35
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 27.6308 1: 27.6309 27.6309 0.0000
loop 0: 27.1893 2: 27.1893 27.1893 0.0000
timestep 0: 27.1887 3: 27.1890 27.1889 0.0001
position 6: 0.3163 7: 0.3291 0.3192 0.0039
velocity 6: 0.5924 4: 0.6043 0.5967 0.0036
redistribute 1: 5.7516 0: 6.5531 6.0855 0.2609
atomHalo 1: 1.5556 0: 2.2407 1.8859 0.2429
force 0: 19.7820 1: 20.6694 20.2934 0.2887
commHalo 1: 0.3498 3: 1.0237 0.6561 0.2361
commReduce 2: 0.0114 0: 0.0948 0.0500 0.0304
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 117.69 atoms/us
---------------------------------------------------
Tue Feb 25 00:26:25 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6
To display your profiling results:
#################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
#################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/multicore/icx/oneview_results_1740438801/tools/lprof_npsu_run_6 #
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