* 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 83558 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 83565 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 83560 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 83585 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 83566 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 83567 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 83570 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 83561 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 23:49:50 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 -march=znver5 -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=clang -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-02-24, 23:49:50
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 83558 tid 83558 thread 0 bound to OS proc set {0}
OMP: pid 83558 tid 83625 thread 3 bound to OS proc set {3}
OMP: pid 83558 tid 83639 thread 4 bound to OS proc set {4}
OMP: pid 83558 tid 83764 thread 12 bound to OS proc set {12}
OMP: pid 83558 tid 83827 thread 16 bound to OS proc set {16}
OMP: pid 83558 tid 83608 thread 2 bound to OS proc set {2}
OMP: pid 83558 tid 83710 thread 9 bound to OS proc set {9}
OMP: pid 83558 tid 83590 thread 1 bound to OS proc set {1}
OMP: pid 83558 tid 83795 thread 14 bound to OS proc set {14}
OMP: pid 83558 tid 83727 thread 10 bound to OS proc set {10}
OMP: pid 83558 tid 83968 thread 28 bound to OS proc set {28}
OMP: pid 83558 tid 83983 thread 29 bound to OS proc set {29}
OMP: pid 83558 tid 83843 thread 17 bound to OS proc set {17}
OMP: pid 83558 tid 83956 thread 27 bound to OS proc set {27}
OMP: pid 83558 tid 83745 thread 11 bound to OS proc set {11}
OMP: pid 83558 tid 83859 thread 18 bound to OS proc set {18}
OMP: pid 83558 tid 83812 thread 15 bound to OS proc set {15}
OMP: pid 83558 tid 84013 thread 31 bound to OS proc set {31}
OMP: pid 83558 tid 83780 thread 13 bound to OS proc set {13}
OMP: pid 83558 tid 83680 thread 7 bound to OS proc set {7}
OMP: pid 83558 tid 83941 thread 24 bound to OS proc set {24}
OMP: pid 83558 tid 83996 thread 30 bound to OS proc set {30}
OMP: pid 83558 tid 83652 thread 5 bound to OS proc set {5}
OMP: pid 83558 tid 83667 thread 6 bound to OS proc set {6}
OMP: pid 83558 tid 83933 thread 23 bound to OS proc set {23}
OMP: pid 83558 tid 83905 thread 21 bound to OS proc set {21}
OMP: pid 83558 tid 83953 thread 26 bound to OS proc set {26}
OMP: pid 83558 tid 83922 thread 22 bound to OS proc set {22}
OMP: pid 83558 tid 83947 thread 25 bound to OS proc set {25}
OMP: pid 83558 tid 83694 thread 8 bound to OS proc set {8}
OMP: pid 83558 tid 83891 thread 20 bound to OS proc set {20}
OMP: pid 83558 tid 83875 thread 19 bound to OS proc set {19}
OMP: pid 83560 tid 83560 thread 0 bound to OS proc set {64}
OMP: pid 83560 tid 83623 thread 3 bound to OS proc set {67}
OMP: pid 83560 tid 83605 thread 2 bound to OS proc set {66}
OMP: pid 83560 tid 83643 thread 4 bound to OS proc set {68}
OMP: pid 83560 tid 83661 thread 5 bound to OS proc set {69}
OMP: pid 83560 tid 83591 thread 1 bound to OS proc set {65}
OMP: pid 83560 tid 83846 thread 16 bound to OS proc set {80}
OMP: pid 83560 tid 83814 thread 14 bound to OS proc set {78}
OMP: pid 83560 tid 83714 thread 8 bound to OS proc set {72}
OMP: pid 83560 tid 83696 thread 7 bound to OS proc set {71}
OMP: pid 83560 tid 83783 thread 12 bound to OS proc set {76}
OMP: pid 83560 tid 83678 thread 6 bound to OS proc set {70}
OMP: pid 83560 tid 83768 thread 11 bound to OS proc set {75}
OMP: pid 83560 tid 83995 thread 28 bound to OS proc set {92}
OMP: pid 83560 tid 83752 thread 10 bound to OS proc set {74}
OMP: pid 83560 tid 83862 thread 17 bound to OS proc set {81}
OMP: pid 83560 tid 83799 thread 13 bound to OS proc set {77}
OMP: pid 83560 tid 83981 thread 27 bound to OS proc set {91}
OMP: pid 83560 tid 83954 thread 25 bound to OS proc set {89}
OMP: pid 83560 tid 84038 thread 31 bound to OS proc set {95}
OMP: pid 83560 tid 83948 thread 24 bound to OS proc set {88}
OMP: pid 83560 tid 83733 thread 9 bound to OS proc set {73}
OMP: pid 83560 tid 84027 thread 30 bound to OS proc set {94}
OMP: pid 83560 tid 84010 thread 29 bound to OS proc set {93}
OMP: pid 83560 tid 83877 thread 18 bound to OS proc set {82}
OMP: pid 83560 tid 83967 thread 26 bound to OS proc set {90}
OMP: pid 83560 tid 83893 thread 19 bound to OS proc set {83}
OMP: pid 83560 tid 83908 thread 20 bound to OS proc set {84}
OMP: pid 83560 tid 83921 thread 21 bound to OS proc set {85}
OMP: pid 83560 tid 83930 thread 22 bound to OS proc set {86}
OMP: pid 83560 tid 83942 thread 23 bound to OS proc set {87}
OMP: pid 83560 tid 83830 thread 15 bound to OS proc set {79}
OMP: pid 83585 tid 83585 thread 0 bound to OS proc set {96}
OMP: pid 83585 tid 83622 thread 3 bound to OS proc set {99}
OMP: pid 83585 tid 83638 thread 4 bound to OS proc set {100}
OMP: pid 83585 tid 83589 thread 1 bound to OS proc set {97}
OMP: pid 83585 tid 83669 thread 6 bound to OS proc set {102}
OMP: pid 83585 tid 83701 thread 8 bound to OS proc set {104}
OMP: pid 83585 tid 83784 thread 13 bound to OS proc set {109}
OMP: pid 83585 tid 83751 thread 11 bound to OS proc set {107}
OMP: pid 83585 tid 83816 thread 15 bound to OS proc set {111}
OMP: pid 83585 tid 83685 thread 7 bound to OS proc set {103}
OMP: pid 83585 tid 83600 thread 2 bound to OS proc set {98}
OMP: pid 83585 tid 83831 thread 16 bound to OS proc set {112}
OMP: pid 83585 tid 83653 thread 5 bound to OS proc set {101}
OMP: pid 83585 tid 84007 thread 28 bound to OS proc set {124}
OMP: pid 83585 tid 83717 thread 9 bound to OS proc set {105}
OMP: pid 83585 tid 83965 thread 25 bound to OS proc set {121}
OMP: pid 83585 tid 83767 thread 12 bound to OS proc set {108}
OMP: pid 83585 tid 83940 thread 24 bound to OS proc set {120}
OMP: pid 83585 tid 83731 thread 10 bound to OS proc set {106}
OMP: pid 83585 tid 84039 thread 30 bound to OS proc set {126}
OMP: pid 83585 tid 83992 thread 27 bound to OS proc set {123}
OMP: pid 83585 tid 83896 thread 20 bound to OS proc set {116}
OMP: pid 83585 tid 83932 thread 23 bound to OS proc set {119}
OMP: pid 83585 tid 83863 thread 18 bound to OS proc set {114}
OMP: pid 83585 tid 84023 thread 29 bound to OS proc set {125}
OMP: pid 83585 tid 83907 thread 21 bound to OS proc set {117}
OMP: pid 83585 tid 83919 thread 22 bound to OS proc set {118}
OMP: pid 83585 tid 83978 thread 26 bound to OS proc set {122}
OMP: pid 83585 tid 83880 thread 19 bound to OS proc set {115}
OMP: pid 83565 tid 83565 thread 0 bound to OS proc set {32}
OMP: pid 83585 tid 84055 thread 31 bound to OS proc set {127}
OMP: pid 83565 tid 83592 thread 1 bound to OS proc set {33}
OMP: pid 83565 tid 83602 thread 2 bound to OS proc set {34}
OMP: pid 83565 tid 83632 thread 4 bound to OS proc set {36}
OMP: pid 83565 tid 83620 thread 3 bound to OS proc set {35}
OMP: pid 83565 tid 83755 thread 12 bound to OS proc set {44}
OMP: pid 83585 tid 83800 thread 14 bound to OS proc set {110}
OMP: pid 83565 tid 83820 thread 16 bound to OS proc set {48}
OMP: pid 83565 tid 83697 thread 8 bound to OS proc set {40}
OMP: pid 83565 tid 83789 thread 14 bound to OS proc set {46}
OMP: pid 83565 tid 83683 thread 7 bound to OS proc set {39}
OMP: pid 83566 tid 83566 thread 0 bound to OS proc set {128}
OMP: pid 83566 tid 83624 thread 3 bound to OS proc set {131}
OMP: pid 83566 tid 83594 thread 1 bound to OS proc set {129}
OMP: pid 83566 tid 83610 thread 2 bound to OS proc set {130}
OMP: pid 83565 tid 83725 thread 10 bound to OS proc set {42}
OMP: pid 83565 tid 83867 thread 19 bound to OS proc set {51}
OMP: pid 83565 tid 83665 thread 6 bound to OS proc set {38}
OMP: pid 83566 tid 83716 thread 8 bound to OS proc set {136}
OMP: pid 83566 tid 83838 thread 16 bound to OS proc set {144}
OMP: pid 83566 tid 83681 thread 6 bound to OS proc set {134}
OMP: pid 83566 tid 83644 thread 4 bound to OS proc set {132}
OMP: pid 83566 tid 83734 thread 9 bound to OS proc set {137}
OMP: pid 83565 tid 84028 thread 28 bound to OS proc set {60}
OMP: pid 83565 tid 83738 thread 11 bound to OS proc set {43}
OMP: pid 83565 tid 83649 thread 5 bound to OS proc set {37}
OMP: pid 83565 tid 83883 thread 20 bound to OS proc set {52}
OMP: pid 83566 tid 84066 thread 31 bound to OS proc set {159}
OMP: pid 83566 tid 83760 thread 11 bound to OS proc set {139}
OMP: pid 83566 tid 83663 thread 5 bound to OS proc set {133}
OMP: pid 83565 tid 83938 thread 24 bound to OS proc set {56}
OMP: pid 83565 tid 83713 thread 9 bound to OS proc set {41}
OMP: pid 83565 tid 83772 thread 13 bound to OS proc set {45}
OMP: pid 83566 tid 83970 thread 24 bound to OS proc set {152}
OMP: pid 83566 tid 83822 thread 15 bound to OS proc set {143}
OMP: pid 83566 tid 83869 thread 18 bound to OS proc set {146}
OMP: pid 83566 tid 84026 thread 28 bound to OS proc set {156}
OMP: pid 83565 tid 83914 thread 22 bound to OS proc set {54}
OMP: pid 83565 tid 83805 thread 15 bound to OS proc set {47}
OMP: pid 83565 tid 83851 thread 18 bound to OS proc set {50}
OMP: pid 83565 tid 84041 thread 29 bound to OS proc set {61}
OMP: pid 83565 tid 84051 thread 30 bound to OS proc set {62}
OMP: pid 83566 tid 83982 thread 25 bound to OS proc set {153}
OMP: pid 83566 tid 83792 thread 13 bound to OS proc set {141}
OMP: pid 83566 tid 84054 thread 30 bound to OS proc set {158}
OMP: pid 83566 tid 83885 thread 19 bound to OS proc set {147}
OMP: pid 83566 tid 83807 thread 14 bound to OS proc set {142}
OMP: pid 83565 tid 83928 thread 23 bound to OS proc set {55}
OMP: pid 83565 tid 83835 thread 17 bound to OS proc set {49}
OMP: pid 83565 tid 83899 thread 21 bound to OS proc set {53}
OMP: pid 83565 tid 83950 thread 26 bound to OS proc set {58}
OMP: pid 83566 tid 83776 thread 12 bound to OS proc set {140}
OMP: pid 83566 tid 84012 thread 27 bound to OS proc set {155}
OMP: pid 83566 tid 83748 thread 10 bound to OS proc set {138}
OMP: pid 83565 tid 84011 thread 27 bound to OS proc set {59}
OMP: pid 83565 tid 83944 thread 25 bound to OS proc set {57}
OMP: pid 83565 tid 84061 thread 31 bound to OS proc set {63}
OMP: pid 83566 tid 83699 thread 7 bound to OS proc set {135}
OMP: pid 83566 tid 83997 thread 26 bound to OS proc set {154}
OMP: pid 83566 tid 83854 thread 17 bound to OS proc set {145}
OMP: pid 83566 tid 83934 thread 23 bound to OS proc set {151}
OMP: pid 83566 tid 84040 thread 29 bound to OS proc set {157}
OMP: pid 83566 tid 83901 thread 20 bound to OS proc set {148}
OMP: pid 83566 tid 83924 thread 22 bound to OS proc set {150}
OMP: pid 83566 tid 83913 thread 21 bound to OS proc set {149}
OMP: pid 83567 tid 83567 thread 0 bound to OS proc set {160}
OMP: pid 83567 tid 83626 thread 3 bound to OS proc set {163}
OMP: pid 83567 tid 83609 thread 2 bound to OS proc set {162}
OMP: pid 83567 tid 83833 thread 16 bound to OS proc set {176}
OMP: pid 83567 tid 83765 thread 12 bound to OS proc set {172}
OMP: pid 83567 tid 83672 thread 6 bound to OS proc set {166}
OMP: pid 83567 tid 83641 thread 4 bound to OS proc set {164}
OMP: pid 83567 tid 83657 thread 5 bound to OS proc set {165}
OMP: pid 83567 tid 83797 thread 14 bound to OS proc set {174}
OMP: pid 83567 tid 83735 thread 10 bound to OS proc set {170}
OMP: pid 83567 tid 83704 thread 8 bound to OS proc set {168}
OMP: pid 83567 tid 83688 thread 7 bound to OS proc set {167}
OMP: pid 83567 tid 83849 thread 17 bound to OS proc set {177}
OMP: pid 83567 tid 83593 thread 1 bound to OS proc set {161}
OMP: pid 83567 tid 83882 thread 19 bound to OS proc set {179}
OMP: pid 83567 tid 83750 thread 11 bound to OS proc set {171}
OMP: pid 83567 tid 84073 thread 31 bound to OS proc set {191}
OMP: pid 83567 tid 83866 thread 18 bound to OS proc set {178}
OMP: pid 83567 tid 83898 thread 20 bound to OS proc set {180}
OMP: pid 83567 tid 84037 thread 28 bound to OS proc set {188}
OMP: pid 83567 tid 83980 thread 24 bound to OS proc set {184}
OMP: pid 83567 tid 84025 thread 27 bound to OS proc set {187}
OMP: pid 83567 tid 83966 thread 23 bound to OS proc set {183}
OMP: pid 83567 tid 84008 thread 26 bound to OS proc set {186}
OMP: pid 83567 tid 84064 thread 30 bound to OS proc set {190}
OMP: pid 83567 tid 83817 thread 15 bound to OS proc set {175}
OMP: pid 83567 tid 84052 thread 29 bound to OS proc set {189}
OMP: pid 83567 tid 83920 thread 22 bound to OS proc set {182}
OMP: pid 83567 tid 83910 thread 21 bound to OS proc set {181}
OMP: pid 83567 tid 83781 thread 13 bound to OS proc set {173}
OMP: pid 83567 tid 83993 thread 25 bound to OS proc set {185}
OMP: pid 83585 tid 83847 thread 17 bound to OS proc set {113}
OMP: pid 83567 tid 83720 thread 9 bound to OS proc set {169}
OMP: pid 83570 tid 83570 thread 0 bound to OS proc set {192}
OMP: pid 83570 tid 83596 thread 1 bound to OS proc set {193}
OMP: pid 83570 tid 83612 thread 2 bound to OS proc set {194}
OMP: pid 83570 tid 83627 thread 3 bound to OS proc set {195}
OMP: pid 83570 tid 83832 thread 16 bound to OS proc set {208}
OMP: pid 83570 tid 83687 thread 7 bound to OS proc set {199}
OMP: pid 83570 tid 83640 thread 4 bound to OS proc set {196}
OMP: pid 83570 tid 83671 thread 6 bound to OS proc set {198}
OMP: pid 83570 tid 83785 thread 13 bound to OS proc set {205}
OMP: pid 83570 tid 83815 thread 15 bound to OS proc set {207}
OMP: pid 83570 tid 83703 thread 8 bound to OS proc set {200}
OMP: pid 83570 tid 84009 thread 25 bound to OS proc set {217}
OMP: pid 83570 tid 83654 thread 5 bound to OS proc set {197}
OMP: pid 83570 tid 83864 thread 18 bound to OS proc set {210}
OMP: pid 83570 tid 83994 thread 24 bound to OS proc set {216}
OMP: pid 83570 tid 84053 thread 28 bound to OS proc set {220}
OMP: pid 83570 tid 84024 thread 26 bound to OS proc set {218}
OMP: pid 83570 tid 83881 thread 19 bound to OS proc set {211}
OMP: pid 83570 tid 83802 thread 14 bound to OS proc set {206}
OMP: pid 83570 tid 83753 thread 11 bound to OS proc set {203}
OMP: pid 83570 tid 83718 thread 9 bound to OS proc set {201}
OMP: pid 83570 tid 84079 thread 31 bound to OS proc set {223}
OMP: pid 83570 tid 83770 thread 12 bound to OS proc set {204}
OMP: pid 83570 tid 84065 thread 29 bound to OS proc set {221}
OMP: pid 83570 tid 83897 thread 20 bound to OS proc set {212}
OMP: pid 83570 tid 83736 thread 10 bound to OS proc set {202}
OMP: pid 83570 tid 83964 thread 22 bound to OS proc set {214}
OMP: pid 83570 tid 83912 thread 21 bound to OS proc set {213}
OMP: pid 83570 tid 83979 thread 23 bound to OS proc set {215}
OMP: pid 83570 tid 84042 thread 27 bound to OS proc set {219}
OMP: pid 83570 tid 83848 thread 17 bound to OS proc set {209}
OMP: pid 83570 tid 84074 thread 30 bound to OS proc set {222}
OMP: pid 83561 tid 83561 thread 0 bound to OS proc set {224}
OMP: pid 83561 tid 83611 thread 2 bound to OS proc set {226}
OMP: pid 83561 tid 83642 thread 4 bound to OS proc set {228}
OMP: pid 83561 tid 83878 thread 19 bound to OS proc set {243}
OMP: pid 83561 tid 83806 thread 15 bound to OS proc set {239}
OMP: pid 83561 tid 83759 thread 12 bound to OS proc set {236}
OMP: pid 83561 tid 84014 thread 24 bound to OS proc set {248}
OMP: pid 83561 tid 84043 thread 26 bound to OS proc set {250}
OMP: pid 83561 tid 83670 thread 6 bound to OS proc set {230}
OMP: pid 83561 tid 83595 thread 1 bound to OS proc set {225}
OMP: pid 83561 tid 83824 thread 16 bound to OS proc set {240}
OMP: pid 83561 tid 83861 thread 18 bound to OS proc set {242}
OMP: pid 83561 tid 84083 thread 31 bound to OS proc set {255}
OMP: pid 83561 tid 83702 thread 8 bound to OS proc set {232}
OMP: pid 83561 tid 84067 thread 28 bound to OS proc set {252}
OMP: pid 83561 tid 83686 thread 7 bound to OS proc set {231}
OMP: pid 83561 tid 83656 thread 5 bound to OS proc set {229}
OMP: pid 83561 tid 83741 thread 11 bound to OS proc set {235}
OMP: pid 83561 tid 83895 thread 20 bound to OS proc set {244}
OMP: pid 83561 tid 84029 thread 25 bound to OS proc set {249}
OMP: pid 83561 tid 83998 thread 23 bound to OS proc set {247}
OMP: pid 83561 tid 83774 thread 13 bound to OS proc set {237}
OMP: pid 83561 tid 83730 thread 10 bound to OS proc set {234}
OMP: pid 83561 tid 83790 thread 14 bound to OS proc set {238}
OMP: pid 83561 tid 83984 thread 22 bound to OS proc set {246}
OMP: pid 83561 tid 84075 thread 29 bound to OS proc set {253}
OMP: pid 83561 tid 83969 thread 21 bound to OS proc set {245}
OMP: pid 83561 tid 83719 thread 9 bound to OS proc set {233}
OMP: pid 83561 tid 84056 thread 27 bound to OS proc set {251}
OMP: pid 83561 tid 83844 thread 17 bound to OS proc set {241}
OMP: pid 83561 tid 84080 thread 30 bound to OS proc set {254}
OMP: pid 83561 tid 83628 thread 3 bound to OS proc set {227}
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 23:49:50 2025: Initialization Finished
Mon Feb 24 23:49:50 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 0.0542 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0696 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0724 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0731 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0734 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0736 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0735 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0733 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0731 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0730 32000000
Mon Feb 24 23:50:19 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 28.8026 28.8026 101.52
loop 1 28.3709 28.3709 100.00
timestep 10 2.8370 28.3702 100.00
position 100 0.0041 0.4060 1.43
velocity 200 0.0028 0.5589 1.97
redistribute 101 0.0656 6.6238 23.35
atomHalo 101 0.0255 2.5774 9.08
force 101 0.2063 20.8324 73.43
commHalo 303 0.0040 1.2024 4.24
commReduce 39 0.0031 0.1215 0.43
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 28.8025 1: 28.8028 28.8027 0.0001
loop 0: 28.3709 5: 28.3709 28.3709 0.0000
timestep 0: 28.3702 2: 28.3705 28.3704 0.0001
position 1: 0.4051 4: 0.4180 0.4094 0.0049
velocity 0: 0.5589 7: 0.5805 0.5666 0.0063
redistribute 7: 5.6039 0: 6.6238 6.2625 0.3241
atomHalo 7: 1.7087 0: 2.5774 2.3024 0.2956
force 0: 20.8324 7: 21.9294 21.2218 0.3492
commHalo 7: 0.3984 3: 1.2299 0.9723 0.3015
commReduce 7: 0.0063 0: 0.1215 0.0779 0.0380
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 112.79 atoms/us
---------------------------------------------------
Mon Feb 24 23:50:19 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/compilers/aocc_1/oneview_results_1740437386/tools/lprof_npsu_run_0
To display your profiling results:
####################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/compilers/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/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/aocc_1/oneview_results_1740437386/tools/lprof_npsu_run_0 #
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