* 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 38892 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 38901 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 38903 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 38900 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 38899 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 38919 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 38898 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 38897 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 22:59:52 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: 2025-02-24, 22:59:52
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 38901 tid 38901 thread 0 bound to OS proc set {32}
OMP: pid 38901 tid 39038 thread 8 bound to OS proc set {40}
OMP: pid 38901 tid 39067 thread 10 bound to OS proc set {42}
OMP: pid 38901 tid 38940 thread 2 bound to OS proc set {34}
OMP: pid 38901 tid 38924 thread 1 bound to OS proc set {33}
OMP: pid 38901 tid 39130 thread 14 bound to OS proc set {46}
OMP: pid 38901 tid 39019 thread 7 bound to OS proc set {39}
OMP: pid 38901 tid 38952 thread 3 bound to OS proc set {35}
OMP: pid 38901 tid 38968 thread 4 bound to OS proc set {36}
OMP: pid 38901 tid 39292 thread 28 bound to OS proc set {60}
OMP: pid 38901 tid 39175 thread 17 bound to OS proc set {49}
OMP: pid 38901 tid 39290 thread 27 bound to OS proc set {59}
OMP: pid 38901 tid 38984 thread 5 bound to OS proc set {37}
OMP: pid 38901 tid 39100 thread 12 bound to OS proc set {44}
OMP: pid 38901 tid 39278 thread 24 bound to OS proc set {56}
OMP: pid 38901 tid 39115 thread 13 bound to OS proc set {45}
OMP: pid 38901 tid 39270 thread 23 bound to OS proc set {55}
OMP: pid 38901 tid 39288 thread 26 bound to OS proc set {58}
OMP: pid 38901 tid 39219 thread 20 bound to OS proc set {52}
OMP: pid 38901 tid 39260 thread 22 bound to OS proc set {54}
OMP: pid 38901 tid 38999 thread 6 bound to OS proc set {38}
OMP: pid 38901 tid 39284 thread 25 bound to OS proc set {57}
OMP: pid 38901 tid 39296 thread 30 bound to OS proc set {62}
OMP: pid 38901 tid 39189 thread 18 bound to OS proc set {50}
OMP: pid 38901 tid 39084 thread 11 bound to OS proc set {43}
OMP: pid 38901 tid 39051 thread 9 bound to OS proc set {41}
OMP: pid 38901 tid 39204 thread 19 bound to OS proc set {51}
OMP: pid 38901 tid 39159 thread 16 bound to OS proc set {48}
OMP: pid 38901 tid 39146 thread 15 bound to OS proc set {47}
OMP: pid 38901 tid 39245 thread 21 bound to OS proc set {53}
OMP: pid 38901 tid 39298 thread 31 bound to OS proc set {63}
OMP: pid 38901 tid 39294 thread 29 bound to OS proc set {61}
OMP: pid 38892 tid 38892 thread 0 bound to OS proc set {0}
OMP: pid 38892 tid 38939 thread 2 bound to OS proc set {2}
OMP: pid 38892 tid 39092 thread 12 bound to OS proc set {12}
OMP: pid 38892 tid 39153 thread 16 bound to OS proc set {16}
OMP: pid 38892 tid 38951 thread 3 bound to OS proc set {3}
OMP: pid 38892 tid 39043 thread 9 bound to OS proc set {9}
OMP: pid 38892 tid 39025 thread 8 bound to OS proc set {8}
OMP: pid 38892 tid 38922 thread 1 bound to OS proc set {1}
OMP: pid 38892 tid 39122 thread 14 bound to OS proc set {14}
OMP: pid 38892 tid 39059 thread 10 bound to OS proc set {10}
OMP: pid 38892 tid 39268 thread 24 bound to OS proc set {24}
OMP: pid 38892 tid 39107 thread 13 bound to OS proc set {13}
OMP: pid 38892 tid 39184 thread 18 bound to OS proc set {18}
OMP: pid 38892 tid 39309 thread 28 bound to OS proc set {28}
OMP: pid 38892 tid 39076 thread 11 bound to OS proc set {11}
OMP: pid 38892 tid 38995 thread 6 bound to OS proc set {6}
OMP: pid 38892 tid 39010 thread 7 bound to OS proc set {7}
OMP: pid 38892 tid 38966 thread 4 bound to OS proc set {4}
OMP: pid 38892 tid 39327 thread 30 bound to OS proc set {30}
OMP: pid 38892 tid 38981 thread 5 bound to OS proc set {5}
OMP: pid 38892 tid 39169 thread 17 bound to OS proc set {17}
OMP: pid 38892 tid 39283 thread 26 bound to OS proc set {26}
OMP: pid 38892 tid 39317 thread 29 bound to OS proc set {29}
OMP: pid 38892 tid 39287 thread 27 bound to OS proc set {27}
OMP: pid 38892 tid 39276 thread 25 bound to OS proc set {25}
OMP: pid 38892 tid 39213 thread 20 bound to OS proc set {20}
OMP: pid 38892 tid 39229 thread 21 bound to OS proc set {21}
OMP: pid 38892 tid 39254 thread 23 bound to OS proc set {23}
OMP: pid 38892 tid 39243 thread 22 bound to OS proc set {22}
OMP: pid 38892 tid 39198 thread 19 bound to OS proc set {19}
OMP: pid 38892 tid 39336 thread 31 bound to OS proc set {31}
OMP: pid 38892 tid 39138 thread 15 bound to OS proc set {15}
OMP: pid 38903 tid 38903 thread 0 bound to OS proc set {64}
OMP: pid 38903 tid 39166 thread 16 bound to OS proc set {80}
OMP: pid 38903 tid 39099 thread 12 bound to OS proc set {76}
OMP: pid 38903 tid 39329 thread 28 bound to OS proc set {92}
OMP: pid 38903 tid 38997 thread 6 bound to OS proc set {70}
OMP: pid 38903 tid 39150 thread 15 bound to OS proc set {79}
OMP: pid 38903 tid 39061 thread 10 bound to OS proc set {74}
OMP: pid 38903 tid 39275 thread 24 bound to OS proc set {88}
OMP: pid 38903 tid 38946 thread 3 bound to OS proc set {67}
OMP: pid 38903 tid 39216 thread 19 bound to OS proc set {83}
OMP: pid 38903 tid 39319 thread 27 bound to OS proc set {91}
OMP: pid 38903 tid 39281 thread 25 bound to OS proc set {89}
OMP: pid 38903 tid 39339 thread 29 bound to OS proc set {93}
OMP: pid 38903 tid 39044 thread 9 bound to OS proc set {73}
OMP: pid 38903 tid 39266 thread 23 bound to OS proc set {87}
OMP: pid 38903 tid 39353 thread 30 bound to OS proc set {94}
OMP: pid 38903 tid 39028 thread 8 bound to OS proc set {72}
OMP: pid 38903 tid 38960 thread 4 bound to OS proc set {68}
OMP: pid 38903 tid 39246 thread 21 bound to OS proc set {85}
OMP: pid 38903 tid 38973 thread 5 bound to OS proc set {69}
OMP: pid 38903 tid 38930 thread 2 bound to OS proc set {66}
OMP: pid 38903 tid 39116 thread 13 bound to OS proc set {77}
OMP: pid 38903 tid 39257 thread 22 bound to OS proc set {86}
OMP: pid 38903 tid 38921 thread 1 bound to OS proc set {65}
OMP: pid 38903 tid 39134 thread 14 bound to OS proc set {78}
OMP: pid 38903 tid 39012 thread 7 bound to OS proc set {71}
OMP: pid 38903 tid 39181 thread 17 bound to OS proc set {81}
OMP: pid 38903 tid 39199 thread 18 bound to OS proc set {82}
OMP: pid 38903 tid 39078 thread 11 bound to OS proc set {75}
OMP: pid 38903 tid 39231 thread 20 bound to OS proc set {84}
OMP: pid 38903 tid 39308 thread 26 bound to OS proc set {90}
OMP: pid 38903 tid 39364 thread 31 bound to OS proc set {95}
OMP: pid 38900 tid 38900 thread 0 bound to OS proc set {96}
OMP: pid 38900 tid 39106 thread 12 bound to OS proc set {108}
OMP: pid 38900 tid 38945 thread 2 bound to OS proc set {98}
OMP: pid 38900 tid 38926 thread 1 bound to OS proc set {97}
OMP: pid 38900 tid 39335 thread 28 bound to OS proc set {124}
OMP: pid 38900 tid 39367 thread 30 bound to OS proc set {126}
OMP: pid 38900 tid 39180 thread 16 bound to OS proc set {112}
OMP: pid 38900 tid 39351 thread 29 bound to OS proc set {125}
OMP: pid 38900 tid 39041 thread 8 bound to OS proc set {104}
OMP: pid 38900 tid 38961 thread 3 bound to OS proc set {99}
OMP: pid 38900 tid 38977 thread 4 bound to OS proc set {100}
OMP: pid 38900 tid 39274 thread 24 bound to OS proc set {120}
OMP: pid 38900 tid 39193 thread 17 bound to OS proc set {113}
OMP: pid 38900 tid 39207 thread 18 bound to OS proc set {114}
OMP: pid 38900 tid 39316 thread 26 bound to OS proc set {122}
OMP: pid 38900 tid 39058 thread 9 bound to OS proc set {105}
OMP: pid 38900 tid 39163 thread 15 bound to OS proc set {111}
OMP: pid 38900 tid 39009 thread 6 bound to OS proc set {102}
OMP: pid 38900 tid 39074 thread 10 bound to OS proc set {106}
OMP: pid 38900 tid 39123 thread 13 bound to OS proc set {109}
OMP: pid 38900 tid 39267 thread 23 bound to OS proc set {119}
OMP: pid 38900 tid 39026 thread 7 bound to OS proc set {103}
OMP: pid 38900 tid 39305 thread 25 bound to OS proc set {121}
OMP: pid 38900 tid 39091 thread 11 bound to OS proc set {107}
OMP: pid 38900 tid 39223 thread 19 bound to OS proc set {115}
OMP: pid 38900 tid 39325 thread 27 bound to OS proc set {123}
OMP: pid 38900 tid 39259 thread 22 bound to OS proc set {118}
OMP: pid 38900 tid 38992 thread 5 bound to OS proc set {101}
OMP: pid 38900 tid 39237 thread 20 bound to OS proc set {116}
OMP: pid 38900 tid 39140 thread 14 bound to OS proc set {110}
OMP: pid 38900 tid 39249 thread 21 bound to OS proc set {117}
OMP: pid 38900 tid 39381 thread 31 bound to OS proc set {127}
OMP: pid 38898 tid 38898 thread 0 bound to OS proc set {192}
OMP: pid 38898 tid 38925 thread 1 bound to OS proc set {193}
OMP: pid 38898 tid 38942 thread 2 bound to OS proc set {194}
OMP: pid 38898 tid 39162 thread 16 bound to OS proc set {208}
OMP: pid 38898 tid 39016 thread 7 bound to OS proc set {199}
OMP: pid 38898 tid 39093 thread 12 bound to OS proc set {204}
OMP: pid 38898 tid 39385 thread 30 bound to OS proc set {222}
OMP: pid 38898 tid 39124 thread 14 bound to OS proc set {206}
OMP: pid 38898 tid 38972 thread 4 bound to OS proc set {196}
OMP: pid 38898 tid 39001 thread 6 bound to OS proc set {198}
OMP: pid 38898 tid 39031 thread 8 bound to OS proc set {200}
OMP: pid 38898 tid 39365 thread 28 bound to OS proc set {220}
OMP: pid 38898 tid 38956 thread 3 bound to OS proc set {195}
OMP: pid 38898 tid 38985 thread 5 bound to OS proc set {197}
OMP: pid 38898 tid 39047 thread 9 bound to OS proc set {201}
OMP: pid 38898 tid 39394 thread 31 bound to OS proc set {223}
OMP: pid 38898 tid 39077 thread 11 bound to OS proc set {203}
OMP: pid 38898 tid 39139 thread 15 bound to OS proc set {207}
OMP: pid 38898 tid 39108 thread 13 bound to OS proc set {205}
OMP: pid 38898 tid 39313 thread 23 bound to OS proc set {215}
OMP: pid 38898 tid 39206 thread 19 bound to OS proc set {211}
OMP: pid 38898 tid 39177 thread 17 bound to OS proc set {209}
OMP: pid 38898 tid 39220 thread 20 bound to OS proc set {212}
OMP: pid 38898 tid 39322 thread 24 bound to OS proc set {216}
OMP: pid 38898 tid 39062 thread 10 bound to OS proc set {202}
OMP: pid 38898 tid 39192 thread 18 bound to OS proc set {210}
OMP: pid 38898 tid 39356 thread 27 bound to OS proc set {219}
OMP: pid 38898 tid 39332 thread 25 bound to OS proc set {217}
OMP: pid 38898 tid 39307 thread 22 bound to OS proc set {214}
OMP: pid 38898 tid 39235 thread 21 bound to OS proc set {213}
OMP: pid 38898 tid 39343 thread 26 bound to OS proc set {218}
OMP: pid 38897 tid 38897 thread 0 bound to OS proc set {224}
OMP: pid 38897 tid 38923 thread 1 bound to OS proc set {225}
OMP: pid 38897 tid 38967 thread 4 bound to OS proc set {228}
OMP: pid 38897 tid 38949 thread 3 bound to OS proc set {227}
OMP: pid 38897 tid 39383 thread 28 bound to OS proc set {252}
OMP: pid 38897 tid 38934 thread 2 bound to OS proc set {226}
OMP: pid 38897 tid 39032 thread 8 bound to OS proc set {232}
OMP: pid 38897 tid 39048 thread 9 bound to OS proc set {233}
OMP: pid 38897 tid 39064 thread 10 bound to OS proc set {234}
OMP: pid 38897 tid 39098 thread 12 bound to OS proc set {236}
OMP: pid 38897 tid 38987 thread 5 bound to OS proc set {229}
OMP: pid 38897 tid 39017 thread 7 bound to OS proc set {231}
OMP: pid 38897 tid 39113 thread 13 bound to OS proc set {237}
OMP: pid 38897 tid 39132 thread 14 bound to OS proc set {238}
OMP: pid 38897 tid 39149 thread 15 bound to OS proc set {239}
OMP: pid 38897 tid 39349 thread 25 bound to OS proc set {249}
OMP: pid 38897 tid 39372 thread 27 bound to OS proc set {251}
OMP: pid 38897 tid 39392 thread 29 bound to OS proc set {253}
OMP: pid 38897 tid 39082 thread 11 bound to OS proc set {235}
OMP: pid 38897 tid 39215 thread 19 bound to OS proc set {243}
OMP: pid 38897 tid 39165 thread 16 bound to OS proc set {240}
OMP: pid 38897 tid 39337 thread 24 bound to OS proc set {248}
OMP: pid 38897 tid 39360 thread 26 bound to OS proc set {250}
OMP: pid 38897 tid 39002 thread 6 bound to OS proc set {230}
OMP: pid 38897 tid 39399 thread 30 bound to OS proc set {254}
OMP: pid 38897 tid 39183 thread 17 bound to OS proc set {241}
OMP: pid 38897 tid 39326 thread 23 bound to OS proc set {247}
OMP: pid 38897 tid 39404 thread 31 bound to OS proc set {255}
OMP: pid 38897 tid 39315 thread 22 bound to OS proc set {246}
OMP: pid 38897 tid 39232 thread 20 bound to OS proc set {244}
OMP: pid 38897 tid 39200 thread 18 bound to OS proc set {242}
OMP: pid 38897 tid 39306 thread 21 bound to OS proc set {245}
OMP: pid 38899 tid 38899 thread 0 bound to OS proc set {128}
OMP: pid 38899 tid 38962 thread 3 bound to OS proc set {131}
OMP: pid 38899 tid 38943 thread 2 bound to OS proc set {130}
OMP: pid 38899 tid 39042 thread 8 bound to OS proc set {136}
OMP: pid 38899 tid 38927 thread 1 bound to OS proc set {129}
OMP: pid 38899 tid 39102 thread 12 bound to OS proc set {140}
OMP: pid 38899 tid 39055 thread 9 bound to OS proc set {137}
OMP: pid 38899 tid 38978 thread 4 bound to OS proc set {132}
OMP: pid 38899 tid 39410 thread 31 bound to OS proc set {159}
OMP: pid 38899 tid 39118 thread 13 bound to OS proc set {141}
OMP: pid 38899 tid 39344 thread 24 bound to OS proc set {152}
OMP: pid 38899 tid 39164 thread 16 bound to OS proc set {144}
OMP: pid 38899 tid 39389 thread 28 bound to OS proc set {156}
OMP: pid 38899 tid 39071 thread 10 bound to OS proc set {138}
OMP: pid 38899 tid 39197 thread 18 bound to OS proc set {146}
OMP: pid 38899 tid 39011 thread 6 bound to OS proc set {134}
OMP: pid 38899 tid 39370 thread 26 bound to OS proc set {154}
OMP: pid 38899 tid 39397 thread 29 bound to OS proc set {157}
OMP: pid 38899 tid 39133 thread 14 bound to OS proc set {142}
OMP: pid 38899 tid 39086 thread 11 bound to OS proc set {139}
OMP: pid 38899 tid 39148 thread 15 bound to OS proc set {143}
OMP: pid 38899 tid 39358 thread 25 bound to OS proc set {153}
OMP: pid 38899 tid 39380 thread 27 bound to OS proc set {155}
OMP: pid 38899 tid 39027 thread 7 bound to OS proc set {135}
OMP: pid 38899 tid 39405 thread 30 bound to OS proc set {158}
OMP: pid 38899 tid 39230 thread 20 bound to OS proc set {148}
OMP: pid 38899 tid 39263 thread 23 bound to OS proc set {151}
OMP: pid 38899 tid 39178 thread 17 bound to OS proc set {145}
OMP: pid 38899 tid 39242 thread 21 bound to OS proc set {149}
OMP: pid 38899 tid 39214 thread 19 bound to OS proc set {147}
OMP: pid 38899 tid 39253 thread 22 bound to OS proc set {150}
OMP: pid 38919 tid 38919 thread 0 bound to OS proc set {160}
OMP: pid 38899 tid 38993 thread 5 bound to OS proc set {133}
OMP: pid 38919 tid 39097 thread 12 bound to OS proc set {172}
OMP: pid 38919 tid 38941 thread 2 bound to OS proc set {162}
OMP: pid 38919 tid 39040 thread 8 bound to OS proc set {168}
OMP: pid 38919 tid 39114 thread 13 bound to OS proc set {173}
OMP: pid 38919 tid 38958 thread 3 bound to OS proc set {163}
OMP: pid 38919 tid 38976 thread 4 bound to OS proc set {164}
OMP: pid 38919 tid 39393 thread 27 bound to OS proc set {187}
OMP: pid 38919 tid 39357 thread 24 bound to OS proc set {184}
OMP: pid 38919 tid 39378 thread 26 bound to OS proc set {186}
OMP: pid 38919 tid 39345 thread 23 bound to OS proc set {183}
OMP: pid 38919 tid 39369 thread 25 bound to OS proc set {185}
OMP: pid 38919 tid 39157 thread 16 bound to OS proc set {176}
OMP: pid 38919 tid 39083 thread 11 bound to OS proc set {171}
OMP: pid 38919 tid 39238 thread 21 bound to OS proc set {181}
OMP: pid 38919 tid 39412 thread 30 bound to OS proc set {190}
OMP: pid 38919 tid 39007 thread 6 bound to OS proc set {166}
OMP: pid 38919 tid 39250 thread 22 bound to OS proc set {182}
OMP: pid 38919 tid 39068 thread 10 bound to OS proc set {170}
OMP: pid 38919 tid 39401 thread 28 bound to OS proc set {188}
OMP: pid 38919 tid 39224 thread 20 bound to OS proc set {180}
OMP: pid 38919 tid 39022 thread 7 bound to OS proc set {167}
OMP: pid 38919 tid 39407 thread 29 bound to OS proc set {189}
OMP: pid 38919 tid 39208 thread 19 bound to OS proc set {179}
OMP: pid 38919 tid 39129 thread 14 bound to OS proc set {174}
OMP: pid 38919 tid 38928 thread 1 bound to OS proc set {161}
OMP: pid 38919 tid 39145 thread 15 bound to OS proc set {175}
OMP: pid 38919 tid 39171 thread 17 bound to OS proc set {177}
OMP: pid 38919 tid 39187 thread 18 bound to OS proc set {178}
OMP: pid 38919 tid 38990 thread 5 bound to OS proc set {165}
OMP: pid 38919 tid 39053 thread 9 bound to OS proc set {169}
OMP: pid 38919 tid 39415 thread 31 bound to OS proc set {191}
OMP: pid 38898 tid 39375 thread 29 bound to OS proc set {221}
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 22:59:52 2025: Initialization Finished
Mon Feb 24 22:59:52 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 0.0514 32000000
20 20.00 -1.166048431576 -1.208173842947 0.042125411370 325.8968 0.0661 32000000
30 30.00 -1.166037581951 -1.186576153828 0.020538571877 158.8935 0.0698 32000000
40 40.00 -1.166042092491 -1.183622817462 0.017580724971 136.0106 0.0709 32000000
50 50.00 -1.166051684603 -1.193715522562 0.027663837959 214.0170 0.0711 32000000
60 60.00 -1.166054640401 -1.202662241274 0.036607600874 283.2091 0.0712 32000000
70 70.00 -1.166052133313 -1.204912537669 0.038860404356 300.6375 0.0712 32000000
80 80.00 -1.166048797816 -1.203644675872 0.037595878056 290.8547 0.0710 32000000
90 90.00 -1.166048009496 -1.203841392163 0.037793382667 292.3827 0.0708 32000000
100 100.00 -1.166049798760 -1.206885628636 0.040835829876 315.9201 0.0705 32000000
Mon Feb 24 23:00:20 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 27.8206 27.8206 101.67
loop 1 27.3647 27.3647 100.00
timestep 10 2.7364 27.3641 100.00
position 100 0.0033 0.3349 1.22
velocity 200 0.0031 0.6207 2.27
redistribute 101 0.0621 6.2724 22.92
atomHalo 101 0.0188 1.9005 6.95
force 101 0.2003 20.2298 73.93
commHalo 303 0.0023 0.6948 2.54
commReduce 39 0.0018 0.0694 0.25
Timing Statistics Across 8 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 4: 27.8206 1: 27.8208 27.8207 0.0001
loop 0: 27.3647 4: 27.3647 27.3647 0.0000
timestep 0: 27.3641 5: 27.3643 27.3643 0.0001
position 6: 0.3160 0: 0.3349 0.3271 0.0075
velocity 6: 0.5992 3: 0.6269 0.6132 0.0108
redistribute 1: 5.9452 5: 6.6674 6.3319 0.2000
atomHalo 1: 1.6674 5: 2.5121 2.0957 0.2389
force 5: 19.8305 1: 20.6098 20.1863 0.2180
commHalo 1: 0.4219 5: 1.2382 0.8261 0.2174
commReduce 1: 0.0226 5: 0.1128 0.0680 0.0239
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
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Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 116.94 atoms/us
---------------------------------------------------
Mon Feb 24 23:00:20 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_ZEN5/174-043-3878/intel/CoMD/run/oneview_runs/defaults/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/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/icx/oneview_results_1740434388/tools/lprof_npsu_run_0 #
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