* 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 36757 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 36731 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 36735 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 36732 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 36730 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 36741 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 36733 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 36742 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 22:57:38 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=clang -fopenmp=libomp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (32 threads)
Double Precision: true
Run Date/Time: 2025-02-24, 22:57:38
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 36757 tid 36757 thread 0 bound to OS proc set {0}
OMP: pid 36757 tid 36765 thread 1 bound to OS proc set {1}
OMP: pid 36757 tid 36872 thread 8 bound to OS proc set {8}
OMP: pid 36757 tid 36778 thread 2 bound to OS proc set {2}
OMP: pid 36757 tid 36907 thread 10 bound to OS proc set {10}
OMP: pid 36757 tid 36939 thread 12 bound to OS proc set {12}
OMP: pid 36757 tid 36840 thread 6 bound to OS proc set {6}
OMP: pid 36757 tid 36969 thread 14 bound to OS proc set {14}
OMP: pid 36757 tid 36793 thread 3 bound to OS proc set {3}
OMP: pid 36757 tid 36984 thread 15 bound to OS proc set {15}
OMP: pid 36757 tid 36809 thread 4 bound to OS proc set {4}
OMP: pid 36757 tid 36855 thread 7 bound to OS proc set {7}
OMP: pid 36757 tid 37002 thread 16 bound to OS proc set {16}
OMP: pid 36757 tid 36924 thread 11 bound to OS proc set {11}
OMP: pid 36757 tid 36824 thread 5 bound to OS proc set {5}
OMP: pid 36757 tid 37051 thread 19 bound to OS proc set {19}
OMP: pid 36757 tid 36955 thread 13 bound to OS proc set {13}
OMP: pid 36757 tid 37138 thread 28 bound to OS proc set {28}
OMP: pid 36757 tid 36890 thread 9 bound to OS proc set {9}
OMP: pid 36757 tid 37112 thread 24 bound to OS proc set {24}
OMP: pid 36757 tid 37157 thread 29 bound to OS proc set {29}
OMP: pid 36757 tid 37019 thread 17 bound to OS proc set {17}
OMP: pid 36757 tid 37175 thread 30 bound to OS proc set {30}
OMP: pid 36757 tid 37126 thread 27 bound to OS proc set {27}
OMP: pid 36757 tid 37035 thread 18 bound to OS proc set {18}
OMP: pid 36757 tid 37118 thread 25 bound to OS proc set {25}
OMP: pid 36757 tid 37123 thread 26 bound to OS proc set {26}
OMP: pid 36757 tid 37067 thread 20 bound to OS proc set {20}
OMP: pid 36757 tid 37106 thread 23 bound to OS proc set {23}
OMP: pid 36757 tid 37097 thread 22 bound to OS proc set {22}
OMP: pid 36757 tid 37083 thread 21 bound to OS proc set {21}
OMP: pid 36757 tid 37191 thread 31 bound to OS proc set {31}
OMP: pid 36731 tid 36731 thread 0 bound to OS proc set {32}
OMP: pid 36731 tid 37008 thread 16 bound to OS proc set {48}
OMP: pid 36731 tid 36942 thread 12 bound to OS proc set {44}
OMP: pid 36731 tid 36991 thread 15 bound to OS proc set {47}
OMP: pid 36731 tid 37136 thread 27 bound to OS proc set {59}
OMP: pid 36731 tid 36794 thread 3 bound to OS proc set {35}
OMP: pid 36731 tid 36776 thread 2 bound to OS proc set {34}
OMP: pid 36731 tid 36876 thread 8 bound to OS proc set {40}
OMP: pid 36731 tid 36760 thread 1 bound to OS proc set {33}
OMP: pid 36731 tid 37040 thread 18 bound to OS proc set {50}
OMP: pid 36731 tid 37124 thread 26 bound to OS proc set {58}
OMP: pid 36731 tid 36910 thread 10 bound to OS proc set {42}
OMP: pid 36731 tid 36958 thread 13 bound to OS proc set {45}
OMP: pid 36731 tid 36843 thread 6 bound to OS proc set {38}
OMP: pid 36731 tid 36892 thread 9 bound to OS proc set {41}
OMP: pid 36731 tid 36826 thread 5 bound to OS proc set {37}
OMP: pid 36731 tid 36974 thread 14 bound to OS proc set {46}
OMP: pid 36731 tid 37154 thread 28 bound to OS proc set {60}
OMP: pid 36731 tid 37114 thread 24 bound to OS proc set {56}
OMP: pid 36731 tid 37203 thread 31 bound to OS proc set {63}
OMP: pid 36731 tid 36860 thread 7 bound to OS proc set {39}
OMP: pid 36731 tid 37120 thread 25 bound to OS proc set {57}
OMP: pid 36731 tid 36927 thread 11 bound to OS proc set {43}
OMP: pid 36731 tid 37024 thread 17 bound to OS proc set {49}
OMP: pid 36731 tid 37187 thread 30 bound to OS proc set {62}
OMP: pid 36731 tid 37171 thread 29 bound to OS proc set {61}
OMP: pid 36731 tid 37072 thread 20 bound to OS proc set {52}
OMP: pid 36731 tid 37108 thread 23 bound to OS proc set {55}
OMP: pid 36731 tid 37057 thread 19 bound to OS proc set {51}
OMP: pid 36731 tid 37099 thread 22 bound to OS proc set {54}
OMP: pid 36731 tid 37087 thread 21 bound to OS proc set {53}
OMP: pid 36731 tid 36810 thread 4 bound to OS proc set {36}
OMP: pid 36735 tid 36735 thread 0 bound to OS proc set {64}
OMP: pid 36735 tid 36795 thread 3 bound to OS proc set {67}
OMP: pid 36735 tid 36775 thread 2 bound to OS proc set {66}
OMP: pid 36735 tid 36811 thread 4 bound to OS proc set {68}
OMP: pid 36735 tid 36759 thread 1 bound to OS proc set {65}
OMP: pid 36735 tid 37011 thread 16 bound to OS proc set {80}
OMP: pid 36735 tid 36845 thread 6 bound to OS proc set {70}
OMP: pid 36735 tid 36913 thread 10 bound to OS proc set {74}
OMP: pid 36735 tid 37113 thread 24 bound to OS proc set {88}
OMP: pid 36735 tid 37027 thread 17 bound to OS proc set {81}
OMP: pid 36735 tid 36896 thread 9 bound to OS proc set {73}
OMP: pid 36735 tid 36878 thread 8 bound to OS proc set {72}
OMP: pid 36735 tid 36930 thread 11 bound to OS proc set {75}
OMP: pid 36735 tid 37173 thread 28 bound to OS proc set {92}
OMP: pid 36735 tid 36862 thread 7 bound to OS proc set {71}
OMP: pid 36735 tid 37119 thread 25 bound to OS proc set {89}
OMP: pid 36735 tid 37043 thread 18 bound to OS proc set {82}
OMP: pid 36735 tid 37142 thread 26 bound to OS proc set {90}
OMP: pid 36735 tid 37205 thread 30 bound to OS proc set {94}
OMP: pid 36735 tid 37158 thread 27 bound to OS proc set {91}
OMP: pid 36735 tid 37074 thread 20 bound to OS proc set {84}
OMP: pid 36735 tid 37059 thread 19 bound to OS proc set {83}
OMP: pid 36735 tid 36827 thread 5 bound to OS proc set {69}
OMP: pid 36735 tid 37107 thread 23 bound to OS proc set {87}
OMP: pid 36735 tid 37094 thread 22 bound to OS proc set {86}
OMP: pid 36735 tid 37086 thread 21 bound to OS proc set {85}
OMP: pid 36735 tid 37218 thread 31 bound to OS proc set {95}
OMP: pid 36735 tid 36946 thread 12 bound to OS proc set {76}
OMP: pid 36735 tid 36978 thread 14 bound to OS proc set {78}
OMP: pid 36735 tid 37188 thread 29 bound to OS proc set {93}
OMP: pid 36735 tid 36962 thread 13 bound to OS proc set {77}
OMP: pid 36735 tid 36995 thread 15 bound to OS proc set {79}
OMP: pid 36732 tid 36732 thread 0 bound to OS proc set {96}
OMP: pid 36732 tid 36764 thread 1 bound to OS proc set {97}
OMP: pid 36732 tid 36790 thread 3 bound to OS proc set {99}
OMP: pid 36732 tid 36865 thread 8 bound to OS proc set {104}
OMP: pid 36732 tid 36777 thread 2 bound to OS proc set {98}
OMP: pid 36732 tid 36804 thread 4 bound to OS proc set {100}
OMP: pid 36732 tid 36986 thread 16 bound to OS proc set {112}
OMP: pid 36732 tid 36820 thread 5 bound to OS proc set {101}
OMP: pid 36732 tid 36834 thread 6 bound to OS proc set {102}
OMP: pid 36732 tid 36938 thread 13 bound to OS proc set {109}
OMP: pid 36732 tid 36894 thread 10 bound to OS proc set {106}
OMP: pid 36732 tid 36953 thread 14 bound to OS proc set {110}
OMP: pid 36732 tid 36968 thread 15 bound to OS proc set {111}
OMP: pid 36732 tid 36905 thread 11 bound to OS proc set {107}
OMP: pid 36732 tid 36922 thread 12 bound to OS proc set {108}
OMP: pid 36732 tid 36849 thread 7 bound to OS proc set {103}
OMP: pid 36732 tid 36882 thread 9 bound to OS proc set {105}
OMP: pid 36732 tid 37016 thread 18 bound to OS proc set {114}
OMP: pid 36730 tid 36730 thread 0 bound to OS proc set {128}
OMP: pid 36732 tid 37032 thread 19 bound to OS proc set {115}
OMP: pid 36732 tid 37000 thread 17 bound to OS proc set {113}
OMP: pid 36732 tid 37189 thread 28 bound to OS proc set {124}
OMP: pid 36732 tid 37050 thread 20 bound to OS proc set {116}
OMP: pid 36732 tid 37219 thread 30 bound to OS proc set {126}
OMP: pid 36732 tid 37105 thread 24 bound to OS proc set {120}
OMP: pid 36732 tid 37082 thread 22 bound to OS proc set {118}
OMP: pid 36730 tid 36781 thread 2 bound to OS proc set {130}
OMP: pid 36730 tid 36813 thread 4 bound to OS proc set {132}
OMP: pid 36730 tid 36763 thread 1 bound to OS proc set {129}
OMP: pid 36732 tid 37096 thread 23 bound to OS proc set {119}
OMP: pid 36732 tid 37204 thread 29 bound to OS proc set {125}
OMP: pid 36730 tid 37202 thread 28 bound to OS proc set {156}
OMP: pid 36730 tid 37006 thread 16 bound to OS proc set {144}
OMP: pid 36732 tid 37066 thread 21 bound to OS proc set {117}
OMP: pid 36732 tid 37141 thread 25 bound to OS proc set {121}
OMP: pid 36732 tid 37156 thread 26 bound to OS proc set {122}
OMP: pid 36730 tid 36886 thread 9 bound to OS proc set {137}
OMP: pid 36732 tid 37172 thread 27 bound to OS proc set {123}
OMP: pid 36732 tid 37231 thread 31 bound to OS proc set {127}
OMP: pid 36730 tid 37045 thread 19 bound to OS proc set {147}
OMP: pid 36730 tid 36797 thread 3 bound to OS proc set {131}
OMP: pid 36730 tid 36830 thread 5 bound to OS proc set {133}
OMP: pid 36730 tid 36902 thread 10 bound to OS proc set {138}
OMP: pid 36730 tid 36870 thread 8 bound to OS proc set {136}
OMP: pid 36730 tid 36975 thread 14 bound to OS proc set {142}
OMP: pid 36730 tid 36990 thread 15 bound to OS proc set {143}
OMP: pid 36730 tid 36846 thread 6 bound to OS proc set {134}
OMP: pid 36730 tid 37140 thread 24 bound to OS proc set {152}
OMP: pid 36730 tid 36859 thread 7 bound to OS proc set {135}
OMP: pid 36730 tid 36959 thread 13 bound to OS proc set {141}
OMP: pid 36730 tid 36921 thread 11 bound to OS proc set {139}
OMP: pid 36730 tid 36943 thread 12 bound to OS proc set {140}
OMP: pid 36730 tid 37215 thread 29 bound to OS proc set {157}
OMP: pid 36730 tid 37061 thread 20 bound to OS proc set {148}
OMP: pid 36730 tid 37236 thread 31 bound to OS proc set {159}
OMP: pid 36730 tid 37033 thread 18 bound to OS proc set {146}
OMP: pid 36730 tid 37022 thread 17 bound to OS proc set {145}
OMP: pid 36730 tid 37091 thread 22 bound to OS proc set {150}
OMP: pid 36730 tid 37075 thread 21 bound to OS proc set {149}
OMP: pid 36730 tid 37186 thread 27 bound to OS proc set {155}
OMP: pid 36730 tid 37100 thread 23 bound to OS proc set {151}
OMP: pid 36730 tid 37170 thread 26 bound to OS proc set {154}
OMP: pid 36730 tid 37155 thread 25 bound to OS proc set {153}
OMP: pid 36730 tid 37226 thread 30 bound to OS proc set {158}
OMP: pid 36741 tid 36741 thread 0 bound to OS proc set {160}
OMP: pid 36741 tid 36812 thread 4 bound to OS proc set {164}
OMP: pid 36741 tid 36762 thread 1 bound to OS proc set {161}
OMP: pid 36741 tid 36780 thread 2 bound to OS proc set {162}
OMP: pid 36741 tid 36941 thread 12 bound to OS proc set {172}
OMP: pid 36741 tid 37005 thread 16 bound to OS proc set {176}
OMP: pid 36741 tid 36831 thread 5 bound to OS proc set {165}
OMP: pid 36741 tid 37153 thread 24 bound to OS proc set {184}
OMP: pid 36741 tid 36879 thread 8 bound to OS proc set {168}
OMP: pid 36741 tid 36973 thread 14 bound to OS proc set {174}
OMP: pid 36741 tid 36926 thread 11 bound to OS proc set {171}
OMP: pid 36741 tid 36957 thread 13 bound to OS proc set {173}
OMP: pid 36741 tid 36989 thread 15 bound to OS proc set {175}
OMP: pid 36741 tid 36863 thread 7 bound to OS proc set {167}
OMP: pid 36741 tid 36898 thread 9 bound to OS proc set {169}
OMP: pid 36741 tid 37184 thread 26 bound to OS proc set {186}
OMP: pid 36741 tid 37244 thread 31 bound to OS proc set {191}
OMP: pid 36741 tid 36847 thread 6 bound to OS proc set {166}
OMP: pid 36741 tid 37169 thread 25 bound to OS proc set {185}
OMP: pid 36741 tid 36796 thread 3 bound to OS proc set {163}
OMP: pid 36741 tid 36911 thread 10 bound to OS proc set {170}
OMP: pid 36741 tid 37234 thread 30 bound to OS proc set {190}
OMP: pid 36741 tid 37038 thread 18 bound to OS proc set {178}
OMP: pid 36741 tid 37053 thread 19 bound to OS proc set {179}
OMP: pid 36741 tid 37211 thread 28 bound to OS proc set {188}
OMP: pid 36741 tid 37200 thread 27 bound to OS proc set {187}
OMP: pid 36741 tid 37139 thread 23 bound to OS proc set {183}
OMP: pid 36741 tid 37069 thread 20 bound to OS proc set {180}
OMP: pid 36741 tid 37021 thread 17 bound to OS proc set {177}
OMP: pid 36741 tid 37079 thread 21 bound to OS proc set {181}
OMP: pid 36741 tid 37224 thread 29 bound to OS proc set {189}
OMP: pid 36741 tid 37090 thread 22 bound to OS proc set {182}
OMP: pid 36733 tid 36733 thread 0 bound to OS proc set {192}
OMP: pid 36733 tid 36814 thread 4 bound to OS proc set {196}
OMP: pid 36733 tid 36798 thread 3 bound to OS proc set {195}
OMP: pid 36733 tid 36766 thread 1 bound to OS proc set {193}
OMP: pid 36733 tid 37007 thread 16 bound to OS proc set {208}
OMP: pid 36733 tid 36881 thread 8 bound to OS proc set {200}
OMP: pid 36733 tid 36944 thread 12 bound to OS proc set {204}
OMP: pid 36733 tid 36782 thread 2 bound to OS proc set {194}
OMP: pid 36733 tid 36832 thread 5 bound to OS proc set {197}
OMP: pid 36733 tid 36929 thread 11 bound to OS proc set {203}
OMP: pid 36733 tid 36897 thread 9 bound to OS proc set {201}
OMP: pid 36733 tid 36976 thread 14 bound to OS proc set {206}
OMP: pid 36733 tid 36848 thread 6 bound to OS proc set {198}
OMP: pid 36733 tid 36960 thread 13 bound to OS proc set {205}
OMP: pid 36733 tid 36864 thread 7 bound to OS proc set {199}
OMP: pid 36733 tid 36914 thread 10 bound to OS proc set {202}
OMP: pid 36733 tid 37248 thread 31 bound to OS proc set {223}
OMP: pid 36733 tid 37055 thread 19 bound to OS proc set {211}
OMP: pid 36733 tid 37039 thread 18 bound to OS proc set {210}
OMP: pid 36733 tid 37179 thread 25 bound to OS proc set {217}
OMP: pid 36733 tid 37221 thread 28 bound to OS proc set {220}
OMP: pid 36733 tid 37161 thread 24 bound to OS proc set {216}
OMP: pid 36733 tid 37070 thread 20 bound to OS proc set {212}
OMP: pid 36733 tid 37208 thread 27 bound to OS proc set {219}
OMP: pid 36733 tid 37194 thread 26 bound to OS proc set {218}
OMP: pid 36733 tid 37135 thread 22 bound to OS proc set {214}
OMP: pid 36733 tid 37080 thread 21 bound to OS proc set {213}
OMP: pid 36733 tid 37232 thread 29 bound to OS proc set {221}
OMP: pid 36733 tid 37145 thread 23 bound to OS proc set {215}
OMP: pid 36733 tid 37241 thread 30 bound to OS proc set {222}
OMP: pid 36733 tid 36992 thread 15 bound to OS proc set {207}
OMP: pid 36742 tid 36742 thread 0 bound to OS proc set {224}
OMP: pid 36742 tid 37025 thread 18 bound to OS proc set {242}
OMP: pid 36742 tid 36928 thread 12 bound to OS proc set {236}
OMP: pid 36742 tid 36773 thread 2 bound to OS proc set {226}
OMP: pid 36742 tid 36789 thread 3 bound to OS proc set {227}
OMP: pid 36742 tid 36993 thread 16 bound to OS proc set {240}
OMP: pid 36742 tid 36850 thread 7 bound to OS proc set {231}
OMP: pid 36742 tid 36761 thread 1 bound to OS proc set {225}
OMP: pid 36742 tid 37058 thread 20 bound to OS proc set {244}
OMP: pid 36742 tid 36818 thread 5 bound to OS proc set {229}
OMP: pid 36742 tid 36803 thread 4 bound to OS proc set {228}
OMP: pid 36742 tid 36833 thread 6 bound to OS proc set {230}
OMP: pid 36742 tid 37238 thread 28 bound to OS proc set {252}
OMP: pid 36742 tid 36867 thread 8 bound to OS proc set {232}
OMP: pid 36742 tid 37183 thread 24 bound to OS proc set {248}
OMP: pid 36742 tid 37213 thread 26 bound to OS proc set {250}
OMP: pid 36742 tid 36961 thread 14 bound to OS proc set {238}
OMP: pid 36742 tid 37137 thread 21 bound to OS proc set {245}
OMP: pid 36742 tid 36912 thread 11 bound to OS proc set {235}
OMP: pid 36742 tid 37199 thread 25 bound to OS proc set {249}
OMP: pid 36742 tid 36977 thread 15 bound to OS proc set {239}
OMP: pid 36742 tid 36945 thread 13 bound to OS proc set {237}
OMP: pid 36742 tid 37152 thread 22 bound to OS proc set {246}
OMP: pid 36742 tid 36895 thread 10 bound to OS proc set {234}
OMP: pid 36742 tid 37250 thread 30 bound to OS proc set {254}
OMP: pid 36733 tid 37023 thread 17 bound to OS proc set {209}
OMP: pid 36742 tid 37228 thread 27 bound to OS proc set {251}
OMP: pid 36742 tid 37041 thread 19 bound to OS proc set {243}
OMP: pid 36742 tid 37009 thread 17 bound to OS proc set {241}
OMP: pid 36742 tid 37168 thread 23 bound to OS proc set {247}
OMP: pid 36742 tid 37253 thread 31 bound to OS proc set {255}
OMP: pid 36742 tid 37245 thread 29 bound to OS proc set {253}
OMP: pid 36742 tid 36884 thread 9 bound to OS proc set {233}
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 22:57:39 2025: Initialization Finished
Mon Feb 24 22:57:39 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 0.0534 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0691 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0720 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0729 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0733 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0733 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0733 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0732 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 0.0729 32000000
Mon Feb 24 22:58:07 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 28.6843 28.6843 101.51
loop 1 28.2570 28.2570 100.00
timestep 10 2.8256 28.2565 100.00
position 100 0.0041 0.4054 1.43
velocity 200 0.0028 0.5632 1.99
redistribute 101 0.0610 6.1596 21.80
atomHalo 101 0.0212 2.1462 7.60
force 101 0.2099 21.2012 75.03
commHalo 303 0.0030 0.9128 3.23
commReduce 39 0.0023 0.0910 0.32
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 28.6843 7: 28.6847 28.6844 0.0001
loop 0: 28.2570 1: 28.2570 28.2570 0.0000
timestep 0: 28.2565 4: 28.2567 28.2566 0.0001
position 3: 0.4026 7: 0.4146 0.4050 0.0037
velocity 4: 0.5587 3: 0.5633 0.5609 0.0018
redistribute 2: 5.5250 7: 6.2325 5.9641 0.2152
atomHalo 2: 1.6009 7: 2.3148 2.0280 0.2077
force 7: 21.1314 2: 21.9241 21.4343 0.2451
commHalo 2: 0.3565 7: 0.9484 0.7161 0.1834
commReduce 2: 0.0029 0: 0.0910 0.0538 0.0289
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 113.25 atoms/us
---------------------------------------------------
Mon Feb 24 22:58:07 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1740434254/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/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/defaults/orig/oneview_results_1740434254/tools/lprof_npsu_run_0 #
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