* 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 84252 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 84279 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 84261 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 84258 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 84267 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 84269 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 84265 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 84264 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}
Mon Feb 24 23:50:37 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 -O3 -axCORE-AVX512 -mprefer-vector-width=256 -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: 2025-02-24, 23:50:37
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 84252 tid 84252 thread 0 bound to OS proc set {0}
OMP: pid 84252 tid 84293 thread 2 bound to OS proc set {2}
OMP: pid 84252 tid 84310 thread 3 bound to OS proc set {3}
OMP: pid 84252 tid 84387 thread 8 bound to OS proc set {8}
OMP: pid 84252 tid 84281 thread 1 bound to OS proc set {1}
OMP: pid 84252 tid 84373 thread 7 bound to OS proc set {7}
OMP: pid 84252 tid 84645 thread 27 bound to OS proc set {27}
OMP: pid 84252 tid 84662 thread 28 bound to OS proc set {28}
OMP: pid 84252 tid 84357 thread 6 bound to OS proc set {6}
OMP: pid 84252 tid 84326 thread 4 bound to OS proc set {4}
OMP: pid 84252 tid 84704 thread 31 bound to OS proc set {31}
OMP: pid 84252 tid 84505 thread 16 bound to OS proc set {16}
OMP: pid 84252 tid 84690 thread 30 bound to OS proc set {30}
OMP: pid 84252 tid 84616 thread 24 bound to OS proc set {24}
OMP: pid 84252 tid 84443 thread 12 bound to OS proc set {12}
OMP: pid 84252 tid 84638 thread 26 bound to OS proc set {26}
OMP: pid 84252 tid 84342 thread 5 bound to OS proc set {5}
OMP: pid 84252 tid 84676 thread 29 bound to OS proc set {29}
OMP: pid 84252 tid 84463 thread 13 bound to OS proc set {13}
OMP: pid 84252 tid 84477 thread 14 bound to OS proc set {14}
OMP: pid 84252 tid 84492 thread 15 bound to OS proc set {15}
OMP: pid 84252 tid 84628 thread 25 bound to OS proc set {25}
OMP: pid 84252 tid 84414 thread 10 bound to OS proc set {10}
OMP: pid 84252 tid 84534 thread 18 bound to OS proc set {18}
OMP: pid 84252 tid 84550 thread 19 bound to OS proc set {19}
OMP: pid 84252 tid 84429 thread 11 bound to OS proc set {11}
OMP: pid 84252 tid 84520 thread 17 bound to OS proc set {17}
OMP: pid 84252 tid 84400 thread 9 bound to OS proc set {9}
OMP: pid 84252 tid 84562 thread 20 bound to OS proc set {20}
OMP: pid 84252 tid 84605 thread 23 bound to OS proc set {23}
OMP: pid 84252 tid 84590 thread 22 bound to OS proc set {22}
OMP: pid 84252 tid 84575 thread 21 bound to OS proc set {21}
OMP: pid 84279 tid 84279 thread 0 bound to OS proc set {32}
OMP: pid 84279 tid 84285 thread 1 bound to OS proc set {33}
OMP: pid 84279 tid 84303 thread 2 bound to OS proc set {34}
OMP: pid 84279 tid 84332 thread 4 bound to OS proc set {36}
OMP: pid 84279 tid 84317 thread 3 bound to OS proc set {35}
OMP: pid 84279 tid 84444 thread 12 bound to OS proc set {44}
OMP: pid 84279 tid 84430 thread 11 bound to OS proc set {43}
OMP: pid 84279 tid 84377 thread 7 bound to OS proc set {39}
OMP: pid 84279 tid 84348 thread 5 bound to OS proc set {37}
OMP: pid 84279 tid 84392 thread 8 bound to OS proc set {40}
OMP: pid 84279 tid 84718 thread 31 bound to OS proc set {63}
OMP: pid 84279 tid 84539 thread 18 bound to OS proc set {50}
OMP: pid 84279 tid 84503 thread 16 bound to OS proc set {48}
OMP: pid 84279 tid 84487 thread 15 bound to OS proc set {47}
OMP: pid 84279 tid 84473 thread 14 bound to OS proc set {46}
OMP: pid 84279 tid 84362 thread 6 bound to OS proc set {38}
OMP: pid 84279 tid 84405 thread 9 bound to OS proc set {41}
OMP: pid 84279 tid 84627 thread 24 bound to OS proc set {56}
OMP: pid 84279 tid 84556 thread 19 bound to OS proc set {51}
OMP: pid 84279 tid 84674 thread 28 bound to OS proc set {60}
OMP: pid 84279 tid 84415 thread 10 bound to OS proc set {42}
OMP: pid 84279 tid 84644 thread 26 bound to OS proc set {58}
OMP: pid 84279 tid 84572 thread 20 bound to OS proc set {52}
OMP: pid 84279 tid 84460 thread 13 bound to OS proc set {45}
OMP: pid 84279 tid 84519 thread 17 bound to OS proc set {49}
OMP: pid 84279 tid 84703 thread 30 bound to OS proc set {62}
OMP: pid 84279 tid 84614 thread 23 bound to OS proc set {55}
OMP: pid 84279 tid 84688 thread 29 bound to OS proc set {61}
OMP: pid 84279 tid 84637 thread 25 bound to OS proc set {57}
OMP: pid 84279 tid 84660 thread 27 bound to OS proc set {59}
OMP: pid 84279 tid 84602 thread 22 bound to OS proc set {54}
OMP: pid 84279 tid 84588 thread 21 bound to OS proc set {53}
OMP: pid 84261 tid 84261 thread 0 bound to OS proc set {64}
OMP: pid 84261 tid 84282 thread 1 bound to OS proc set {65}
OMP: pid 84261 tid 84322 thread 4 bound to OS proc set {68}
OMP: pid 84261 tid 84292 thread 2 bound to OS proc set {66}
OMP: pid 84261 tid 84507 thread 15 bound to OS proc set {79}
OMP: pid 84261 tid 84475 thread 13 bound to OS proc set {77}
OMP: pid 84261 tid 84489 thread 14 bound to OS proc set {78}
OMP: pid 84261 tid 84390 thread 8 bound to OS proc set {72}
OMP: pid 84261 tid 84337 thread 5 bound to OS proc set {69}
OMP: pid 84261 tid 84687 thread 28 bound to OS proc set {92}
OMP: pid 84261 tid 84352 thread 6 bound to OS proc set {70}
OMP: pid 84261 tid 84640 thread 25 bound to OS proc set {89}
OMP: pid 84261 tid 84702 thread 29 bound to OS proc set {93}
OMP: pid 84261 tid 84426 thread 10 bound to OS proc set {74}
OMP: pid 84261 tid 84458 thread 12 bound to OS proc set {76}
OMP: pid 84261 tid 84524 thread 16 bound to OS proc set {80}
OMP: pid 84261 tid 84659 thread 26 bound to OS proc set {90}
OMP: pid 84261 tid 84733 thread 31 bound to OS proc set {95}
OMP: pid 84261 tid 84673 thread 27 bound to OS proc set {91}
OMP: pid 84261 tid 84410 thread 9 bound to OS proc set {73}
OMP: pid 84261 tid 84571 thread 19 bound to OS proc set {83}
OMP: pid 84261 tid 84368 thread 7 bound to OS proc set {71}
OMP: pid 84261 tid 84555 thread 18 bound to OS proc set {82}
OMP: pid 84261 tid 84632 thread 24 bound to OS proc set {88}
OMP: pid 84261 tid 84442 thread 11 bound to OS proc set {75}
OMP: pid 84261 tid 84622 thread 23 bound to OS proc set {87}
OMP: pid 84261 tid 84587 thread 20 bound to OS proc set {84}
OMP: pid 84261 tid 84601 thread 21 bound to OS proc set {85}
OMP: pid 84261 tid 84611 thread 22 bound to OS proc set {86}
OMP: pid 84261 tid 84306 thread 3 bound to OS proc set {67}
OMP: pid 84258 tid 84258 thread 0 bound to OS proc set {96}
OMP: pid 84258 tid 84283 thread 1 bound to OS proc set {97}
OMP: pid 84258 tid 84517 thread 16 bound to OS proc set {112}
OMP: pid 84258 tid 84329 thread 4 bound to OS proc set {100}
OMP: pid 84258 tid 84454 thread 12 bound to OS proc set {108}
OMP: pid 84258 tid 84294 thread 2 bound to OS proc set {98}
OMP: pid 84258 tid 84309 thread 3 bound to OS proc set {99}
OMP: pid 84258 tid 84408 thread 9 bound to OS proc set {105}
OMP: pid 84258 tid 84422 thread 10 bound to OS proc set {106}
OMP: pid 84258 tid 84393 thread 8 bound to OS proc set {104}
OMP: pid 84258 tid 84501 thread 15 bound to OS proc set {111}
OMP: pid 84258 tid 84467 thread 13 bound to OS proc set {109}
OMP: pid 84258 tid 84344 thread 5 bound to OS proc set {101}
OMP: pid 84258 tid 84376 thread 7 bound to OS proc set {103}
OMP: pid 84258 tid 84748 thread 31 bound to OS proc set {127}
OMP: pid 84258 tid 84439 thread 11 bound to OS proc set {107}
OMP: pid 84267 tid 84267 thread 0 bound to OS proc set {128}
OMP: pid 84267 tid 84304 thread 2 bound to OS proc set {130}
OMP: pid 84267 tid 84320 thread 3 bound to OS proc set {131}
OMP: pid 84267 tid 84564 thread 16 bound to OS proc set {144}
OMP: pid 84267 tid 84336 thread 4 bound to OS proc set {132}
OMP: pid 84267 tid 84580 thread 17 bound to OS proc set {145}
OMP: pid 84258 tid 84621 thread 23 bound to OS proc set {119}
OMP: pid 84258 tid 84596 thread 21 bound to OS proc set {117}
OMP: pid 84258 tid 84565 thread 19 bound to OS proc set {115}
OMP: pid 84258 tid 84533 thread 17 bound to OS proc set {113}
OMP: pid 84258 tid 84697 thread 28 bound to OS proc set {124}
OMP: pid 84258 tid 84360 thread 6 bound to OS proc set {102}
OMP: pid 84258 tid 84658 thread 25 bound to OS proc set {121}
OMP: pid 84267 tid 84716 thread 28 bound to OS proc set {156}
OMP: pid 84267 tid 84751 thread 31 bound to OS proc set {159}
OMP: pid 84267 tid 84409 thread 8 bound to OS proc set {136}
OMP: pid 84267 tid 84696 thread 27 bound to OS proc set {155}
OMP: pid 84267 tid 84613 thread 19 bound to OS proc set {147}
OMP: pid 84267 tid 84287 thread 1 bound to OS proc set {129}
OMP: pid 84267 tid 84625 thread 20 bound to OS proc set {148}
OMP: pid 84267 tid 84599 thread 18 bound to OS proc set {146}
OMP: pid 84269 tid 84269 thread 0 bound to OS proc set {160}
OMP: pid 84258 tid 84549 thread 18 bound to OS proc set {114}
OMP: pid 84258 tid 84631 thread 24 bound to OS proc set {120}
OMP: pid 84258 tid 84481 thread 14 bound to OS proc set {110}
OMP: pid 84258 tid 84582 thread 20 bound to OS proc set {116}
OMP: pid 84267 tid 84656 thread 24 bound to OS proc set {152}
OMP: pid 84267 tid 84648 thread 23 bound to OS proc set {151}
OMP: pid 84267 tid 84474 thread 11 bound to OS proc set {139}
OMP: pid 84267 tid 84646 thread 22 bound to OS proc set {150}
OMP: pid 84269 tid 84318 thread 3 bound to OS proc set {163}
OMP: pid 84269 tid 84335 thread 4 bound to OS proc set {164}
OMP: pid 84269 tid 84301 thread 2 bound to OS proc set {162}
OMP: pid 84258 tid 84609 thread 22 bound to OS proc set {118}
OMP: pid 84258 tid 84717 thread 29 bound to OS proc set {125}
OMP: pid 84258 tid 84731 thread 30 bound to OS proc set {126}
OMP: pid 84267 tid 84683 thread 26 bound to OS proc set {154}
OMP: pid 84267 tid 84740 thread 30 bound to OS proc set {158}
OMP: pid 84267 tid 84635 thread 21 bound to OS proc set {149}
OMP: pid 84267 tid 84669 thread 25 bound to OS proc set {153}
OMP: pid 84269 tid 84286 thread 1 bound to OS proc set {161}
OMP: pid 84269 tid 84366 thread 6 bound to OS proc set {166}
OMP: pid 84269 tid 84399 thread 8 bound to OS proc set {168}
OMP: pid 84269 tid 84384 thread 7 bound to OS proc set {167}
OMP: pid 84258 tid 84671 thread 26 bound to OS proc set {122}
OMP: pid 84258 tid 84684 thread 27 bound to OS proc set {123}
OMP: pid 84267 tid 84451 thread 10 bound to OS proc set {138}
OMP: pid 84267 tid 84391 thread 7 bound to OS proc set {135}
OMP: pid 84267 tid 84727 thread 29 bound to OS proc set {157}
OMP: pid 84269 tid 84450 thread 11 bound to OS proc set {171}
OMP: pid 84269 tid 84349 thread 5 bound to OS proc set {165}
OMP: pid 84269 tid 84721 thread 28 bound to OS proc set {188}
OMP: pid 84267 tid 84369 thread 6 bound to OS proc set {134}
OMP: pid 84267 tid 84353 thread 5 bound to OS proc set {133}
OMP: pid 84267 tid 84423 thread 9 bound to OS proc set {137}
OMP: pid 84267 tid 84494 thread 12 bound to OS proc set {140}
OMP: pid 84269 tid 84581 thread 19 bound to OS proc set {179}
OMP: pid 84269 tid 84547 thread 17 bound to OS proc set {177}
OMP: pid 84269 tid 84735 thread 29 bound to OS proc set {189}
OMP: pid 84269 tid 84485 thread 13 bound to OS proc set {173}
OMP: pid 84267 tid 84546 thread 15 bound to OS proc set {143}
OMP: pid 84267 tid 84526 thread 14 bound to OS proc set {142}
OMP: pid 84267 tid 84510 thread 13 bound to OS proc set {141}
OMP: pid 84269 tid 84755 thread 31 bound to OS proc set {191}
OMP: pid 84269 tid 84532 thread 16 bound to OS proc set {176}
OMP: pid 84269 tid 84465 thread 12 bound to OS proc set {172}
OMP: pid 84269 tid 84566 thread 18 bound to OS proc set {178}
OMP: pid 84269 tid 84747 thread 30 bound to OS proc set {190}
OMP: pid 84269 tid 84518 thread 15 bound to OS proc set {175}
OMP: pid 84269 tid 84504 thread 14 bound to OS proc set {174}
OMP: pid 84269 tid 84435 thread 10 bound to OS proc set {170}
OMP: pid 84269 tid 84421 thread 9 bound to OS proc set {169}
OMP: pid 84269 tid 84668 thread 24 bound to OS proc set {184}
OMP: pid 84269 tid 84679 thread 25 bound to OS proc set {185}
OMP: pid 84269 tid 84692 thread 26 bound to OS proc set {186}
OMP: pid 84269 tid 84657 thread 23 bound to OS proc set {183}
OMP: pid 84269 tid 84595 thread 20 bound to OS proc set {180}
OMP: pid 84269 tid 84619 thread 22 bound to OS proc set {182}
OMP: pid 84269 tid 84607 thread 21 bound to OS proc set {181}
OMP: pid 84269 tid 84706 thread 27 bound to OS proc set {187}
OMP: pid 84261 tid 84720 thread 30 bound to OS proc set {94}
OMP: pid 84261 tid 84540 thread 17 bound to OS proc set {81}
OMP: pid 84264 tid 84264 thread 0 bound to OS proc set {224}
OMP: pid 84264 tid 84288 thread 1 bound to OS proc set {225}
OMP: pid 84264 tid 84316 thread 3 bound to OS proc set {227}
OMP: pid 84264 tid 84302 thread 2 bound to OS proc set {226}
OMP: pid 84264 tid 84394 thread 8 bound to OS proc set {232}
OMP: pid 84264 tid 84700 thread 24 bound to OS proc set {248}
OMP: pid 84264 tid 84516 thread 16 bound to OS proc set {240}
OMP: pid 84264 tid 84749 thread 28 bound to OS proc set {252}
OMP: pid 84264 tid 84769 thread 31 bound to OS proc set {255}
OMP: pid 84264 tid 84453 thread 12 bound to OS proc set {236}
OMP: pid 84264 tid 84498 thread 15 bound to OS proc set {239}
OMP: pid 84264 tid 84484 thread 14 bound to OS proc set {238}
OMP: pid 84264 tid 84424 thread 10 bound to OS proc set {234}
OMP: pid 84264 tid 84536 thread 17 bound to OS proc set {241}
OMP: pid 84264 tid 84728 thread 26 bound to OS proc set {250}
OMP: pid 84264 tid 84437 thread 11 bound to OS proc set {235}
OMP: pid 84264 tid 84361 thread 6 bound to OS proc set {230}
OMP: pid 84264 tid 84586 thread 20 bound to OS proc set {244}
OMP: pid 84264 tid 84472 thread 13 bound to OS proc set {237}
OMP: pid 84264 tid 84378 thread 7 bound to OS proc set {231}
OMP: pid 84264 tid 84554 thread 18 bound to OS proc set {242}
OMP: pid 84264 tid 84345 thread 5 bound to OS proc set {229}
OMP: pid 84264 tid 84715 thread 25 bound to OS proc set {249}
OMP: pid 84264 tid 84686 thread 23 bound to OS proc set {247}
OMP: pid 84264 tid 84568 thread 19 bound to OS proc set {243}
OMP: pid 84264 tid 84407 thread 9 bound to OS proc set {233}
OMP: pid 84264 tid 84766 thread 30 bound to OS proc set {254}
OMP: pid 84264 tid 84762 thread 29 bound to OS proc set {253}
OMP: pid 84264 tid 84672 thread 22 bound to OS proc set {246}
OMP: pid 84264 tid 84661 thread 21 bound to OS proc set {245}
OMP: pid 84264 tid 84739 thread 27 bound to OS proc set {251}
OMP: pid 84264 tid 84328 thread 4 bound to OS proc set {228}
OMP: pid 84265 tid 84265 thread 0 bound to OS proc set {192}
OMP: pid 84265 tid 84321 thread 3 bound to OS proc set {195}
OMP: pid 84265 tid 84300 thread 2 bound to OS proc set {194}
OMP: pid 84265 tid 84284 thread 1 bound to OS proc set {193}
OMP: pid 84265 tid 84338 thread 4 bound to OS proc set {196}
OMP: pid 84265 tid 84461 thread 12 bound to OS proc set {204}
OMP: pid 84265 tid 84354 thread 5 bound to OS proc set {197}
OMP: pid 84265 tid 84775 thread 31 bound to OS proc set {223}
OMP: pid 84265 tid 84523 thread 16 bound to OS proc set {208}
OMP: pid 84265 tid 84371 thread 6 bound to OS proc set {198}
OMP: pid 84265 tid 84432 thread 10 bound to OS proc set {202}
OMP: pid 84265 tid 84765 thread 28 bound to OS proc set {220}
OMP: pid 84265 tid 84773 thread 30 bound to OS proc set {222}
OMP: pid 84265 tid 84417 thread 9 bound to OS proc set {201}
OMP: pid 84265 tid 84509 thread 15 bound to OS proc set {207}
OMP: pid 84265 tid 84538 thread 17 bound to OS proc set {209}
OMP: pid 84265 tid 84770 thread 29 bound to OS proc set {221}
OMP: pid 84265 tid 84447 thread 11 bound to OS proc set {203}
OMP: pid 84265 tid 84495 thread 14 bound to OS proc set {206}
OMP: pid 84265 tid 84404 thread 8 bound to OS proc set {200}
OMP: pid 84265 tid 84385 thread 7 bound to OS proc set {199}
OMP: pid 84265 tid 84570 thread 19 bound to OS proc set {211}
OMP: pid 84265 tid 84743 thread 25 bound to OS proc set {217}
OMP: pid 84265 tid 84553 thread 18 bound to OS proc set {210}
OMP: pid 84265 tid 84736 thread 24 bound to OS proc set {216}
OMP: pid 84265 tid 84761 thread 27 bound to OS proc set {219}
OMP: pid 84265 tid 84753 thread 26 bound to OS proc set {218}
OMP: pid 84265 tid 84479 thread 13 bound to OS proc set {205}
OMP: pid 84265 tid 84726 thread 23 bound to OS proc set {215}
OMP: pid 84265 tid 84712 thread 22 bound to OS proc set {214}
OMP: pid 84265 tid 84585 thread 20 bound to OS proc set {212}
OMP: pid 84265 tid 84598 thread 21 bound to OS proc set {213}
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
Mon Feb 24 23:50:37 2025: Initialization Finished
Mon Feb 24 23:50:37 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 0.0579 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0718 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0744 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0749 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0749 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0751 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0750 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0750 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0748 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0748 32000000
Mon Feb 24 23:51:07 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 29.6446 29.6446 101.71
loop 1 29.1449 29.1449 100.00
timestep 10 2.9144 29.1442 100.00
position 100 0.0042 0.4162 1.43
velocity 200 0.0039 0.7714 2.65
redistribute 101 0.0758 7.6567 26.27
atomHalo 101 0.0196 1.9803 6.79
force 101 0.2024 20.4444 70.15
commHalo 303 0.0019 0.5732 1.97
commReduce 39 0.0012 0.0449 0.15
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 6: 29.6446 5: 29.6449 29.6447 0.0001
loop 0: 29.1449 1: 29.1449 29.1449 0.0000
timestep 0: 29.1442 6: 29.1444 29.1444 0.0001
position 4: 0.4065 0: 0.4162 0.4125 0.0036
velocity 4: 0.7511 1: 0.7722 0.7620 0.0086
redistribute 3: 7.2904 7: 7.8117 7.6071 0.1851
atomHalo 3: 1.7659 7: 2.3201 2.0453 0.1986
force 7: 20.2717 3: 20.8415 20.5048 0.1974
commHalo 3: 0.3759 7: 1.0314 0.6412 0.2169
commReduce 1: 0.0124 7: 0.0792 0.0429 0.0232
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 109.80 atoms/us
---------------------------------------------------
Mon Feb 24 23:51:07 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/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/compilers/icx_3/oneview_results_1740437433/tools/lprof_npsu_run_0 #
###################################################################################################################################################################################################
