* Info: Detected 6 Lprof instances in isix02.benchmarkcenter.megware.com.
If this is incorrect, rerun with number-processes-per-node=X
[0] MPI startup(): Intel(R) MPI Library, Version 2021.14 Build 20240911 (id: b3fc682)
[0] MPI startup(): Copyright (C) 2003-2024 Intel Corporation. All rights reserved.
[0] MPI startup(): library kind: release
[0] MPI startup(): Load tuning file: "/cluster/intel/oneapi/2025.0.0/mpi/2021.14/opt/mpi/etc/tuning_gnr_shm.dat"
[0] MPI startup(): ===== CPU pinning =====
[0] MPI startup(): Rank Pid Node name Pin cpu
[0] MPI startup(): 0 43387 isix02.benchmarkcenter.megware.com {0-42,256-298}
[0] MPI startup(): 1 43391 isix02.benchmarkcenter.megware.com {43-85,299-341}
[0] MPI startup(): 2 43388 isix02.benchmarkcenter.megware.com {86-127,342-383}
[0] MPI startup(): 3 43389 isix02.benchmarkcenter.megware.com {128-170,384-426}
[0] MPI startup(): 4 43410 isix02.benchmarkcenter.megware.com {171-213,427-469}
[0] MPI startup(): 5 43390 isix02.benchmarkcenter.megware.com {214-255,470-511}
Wed Jan 29 10:28:17 2025: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: isix02.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/2025.0.0/mpi/2021.14/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xGRANITERAPIDS -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -grecord-gcc-switches -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (42 threads)
Double Precision: true
Run Date/Time: 2025-01-29, 10:28:17
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 3
yproc: 2
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
OMP: pid 43390 tid 43390 thread 0 bound to OS proc set {214}
OMP: pid 43390 tid 43727 thread 32 bound to OS proc set {246}
OMP: pid 43390 tid 43426 thread 3 bound to OS proc set {217}
OMP: pid 43390 tid 43419 thread 2 bound to OS proc set {216}
OMP: pid 43390 tid 43479 thread 12 bound to OS proc set {226}
OMP: pid 43390 tid 43519 thread 19 bound to OS proc set {233}
OMP: pid 43390 tid 43503 thread 16 bound to OS proc set {230}
OMP: pid 43390 tid 43414 thread 1 bound to OS proc set {215}
OMP: pid 43390 tid 43433 thread 4 bound to OS proc set {218}
OMP: pid 43390 tid 43730 thread 33 bound to OS proc set {247}
OMP: pid 43390 tid 43447 thread 6 bound to OS proc set {220}
OMP: pid 43390 tid 43735 thread 35 bound to OS proc set {249}
OMP: pid 43390 tid 43745 thread 40 bound to OS proc set {254}
OMP: pid 43390 tid 43461 thread 8 bound to OS proc set {222}
OMP: pid 43390 tid 43524 thread 20 bound to OS proc set {234}
OMP: pid 43390 tid 43487 thread 13 bound to OS proc set {227}
OMP: pid 43390 tid 43493 thread 14 bound to OS proc set {228}
OMP: pid 43390 tid 43474 thread 11 bound to OS proc set {225}
OMP: pid 43390 tid 43716 thread 28 bound to OS proc set {242}
OMP: pid 43390 tid 43531 thread 21 bound to OS proc set {235}
OMP: pid 43390 tid 43509 thread 17 bound to OS proc set {231}
OMP: pid 43390 tid 43463 thread 9 bound to OS proc set {223}
OMP: pid 43390 tid 43737 thread 36 bound to OS proc set {250}
OMP: pid 43390 tid 43468 thread 10 bound to OS proc set {224}
OMP: pid 43390 tid 43541 thread 22 bound to OS proc set {236}
OMP: pid 43390 tid 43513 thread 18 bound to OS proc set {232}
OMP: pid 43390 tid 43741 thread 38 bound to OS proc set {252}
OMP: pid 43390 tid 43743 thread 39 bound to OS proc set {253}
OMP: pid 43390 tid 43453 thread 7 bound to OS proc set {221}
OMP: pid 43390 tid 43699 thread 24 bound to OS proc set {238}
OMP: pid 43390 tid 43496 thread 15 bound to OS proc set {229}
OMP: pid 43390 tid 43439 thread 5 bound to OS proc set {219}
OMP: pid 43390 tid 43747 thread 41 bound to OS proc set {255}
OMP: pid 43390 tid 43546 thread 23 bound to OS proc set {237}
OMP: pid 43390 tid 43739 thread 37 bound to OS proc set {251}
OMP: pid 43390 tid 43722 thread 30 bound to OS proc set {244}
OMP: pid 43390 tid 43704 thread 25 bound to OS proc set {239}
OMP: pid 43390 tid 43713 thread 27 bound to OS proc set {241}
OMP: pid 43390 tid 43718 thread 29 bound to OS proc set {243}
OMP: pid 43390 tid 43725 thread 31 bound to OS proc set {245}
OMP: pid 43390 tid 43733 thread 34 bound to OS proc set {248}
OMP: pid 43390 tid 43709 thread 26 bound to OS proc set {240}
OMP: pid 43389 tid 43389 thread 0 bound to OS proc set {128}
OMP: pid 43389 tid 43444 thread 3 bound to OS proc set {131}
OMP: pid 43389 tid 43430 thread 2 bound to OS proc set {130}
OMP: pid 43389 tid 43413 thread 1 bound to OS proc set {129}
OMP: pid 43389 tid 43457 thread 4 bound to OS proc set {132}
OMP: pid 43389 tid 43776 thread 32 bound to OS proc set {161}
OMP: pid 43389 tid 43639 thread 19 bound to OS proc set {403}
OMP: pid 43389 tid 43526 thread 8 bound to OS proc set {136}
OMP: pid 43389 tid 43614 thread 16 bound to OS proc set {400}
OMP: pid 43389 tid 43574 thread 12 bound to OS proc set {140}
OMP: pid 43389 tid 43594 thread 14 bound to OS proc set {398}
OMP: pid 43389 tid 43563 thread 11 bound to OS proc set {139}
OMP: pid 43389 tid 43648 thread 20 bound to OS proc set {404}
OMP: pid 43389 tid 43621 thread 17 bound to OS proc set {401}
OMP: pid 43389 tid 43540 thread 9 bound to OS proc set {137}
OMP: pid 43389 tid 43780 thread 33 bound to OS proc set {162}
OMP: pid 43389 tid 43585 thread 13 bound to OS proc set {141}
OMP: pid 43389 tid 43786 thread 34 bound to OS proc set {163}
OMP: pid 43389 tid 43840 thread 40 bound to OS proc set {169}
OMP: pid 43389 tid 43796 thread 35 bound to OS proc set {164}
OMP: pid 43389 tid 43554 thread 10 bound to OS proc set {138}
OMP: pid 43389 tid 43630 thread 18 bound to OS proc set {402}
OMP: pid 43389 tid 43603 thread 15 bound to OS proc set {399}
OMP: pid 43389 tid 43476 thread 5 bound to OS proc set {133}
OMP: pid 43389 tid 43665 thread 22 bound to OS proc set {406}
OMP: pid 43389 tid 43759 thread 28 bound to OS proc set {412}
OMP: pid 43389 tid 43678 thread 23 bound to OS proc set {407}
OMP: pid 43389 tid 43505 thread 7 bound to OS proc set {135}
OMP: pid 43389 tid 43488 thread 6 bound to OS proc set {134}
OMP: pid 43389 tid 43831 thread 39 bound to OS proc set {168}
OMP: pid 43389 tid 43816 thread 37 bound to OS proc set {166}
OMP: pid 43389 tid 43768 thread 30 bound to OS proc set {159}
OMP: pid 43389 tid 43764 thread 29 bound to OS proc set {158}
OMP: pid 43389 tid 43772 thread 31 bound to OS proc set {160}
OMP: pid 43389 tid 43806 thread 36 bound to OS proc set {165}
OMP: pid 43389 tid 43655 thread 21 bound to OS proc set {405}
OMP: pid 43389 tid 43850 thread 41 bound to OS proc set {170}
OMP: pid 43389 tid 43821 thread 38 bound to OS proc set {167}
OMP: pid 43389 tid 43752 thread 26 bound to OS proc set {410}
OMP: pid 43389 tid 43755 thread 27 bound to OS proc set {411}
OMP: pid 43389 tid 43694 thread 25 bound to OS proc set {409}
OMP: pid 43389 tid 43687 thread 24 bound to OS proc set {408}
OMP: pid 43410 tid 43410 thread 0 bound to OS proc set {171}
OMP: pid 43410 tid 43562 thread 12 bound to OS proc set {183}
OMP: pid 43410 tid 43596 thread 16 bound to OS proc set {443}
OMP: pid 43410 tid 43778 thread 32 bound to OS proc set {204}
OMP: pid 43410 tid 43427 thread 2 bound to OS proc set {173}
OMP: pid 43410 tid 43792 thread 34 bound to OS proc set {206}
OMP: pid 43410 tid 43588 thread 15 bound to OS proc set {442}
OMP: pid 43410 tid 43443 thread 3 bound to OS proc set {174}
OMP: pid 43410 tid 43782 thread 33 bound to OS proc set {205}
OMP: pid 43410 tid 43456 thread 4 bound to OS proc set {175}
OMP: pid 43410 tid 43813 thread 36 bound to OS proc set {208}
OMP: pid 43410 tid 43629 thread 19 bound to OS proc set {446}
OMP: pid 43410 tid 43610 thread 17 bound to OS proc set {444}
OMP: pid 43410 tid 43619 thread 18 bound to OS proc set {445}
OMP: pid 43410 tid 43642 thread 20 bound to OS proc set {447}
OMP: pid 43410 tid 43508 thread 8 bound to OS proc set {179}
OMP: pid 43410 tid 43751 thread 25 bound to OS proc set {452}
OMP: pid 43410 tid 43756 thread 26 bound to OS proc set {453}
OMP: pid 43410 tid 43677 thread 24 bound to OS proc set {451}
OMP: pid 43410 tid 43527 thread 9 bound to OS proc set {180}
OMP: pid 43410 tid 43856 thread 40 bound to OS proc set {212}
OMP: pid 43410 tid 43763 thread 28 bound to OS proc set {455}
OMP: pid 43410 tid 43571 thread 13 bound to OS proc set {184}
OMP: pid 43410 tid 43412 thread 1 bound to OS proc set {172}
OMP: pid 43410 tid 43552 thread 11 bound to OS proc set {182}
OMP: pid 43410 tid 43660 thread 22 bound to OS proc set {449}
OMP: pid 43410 tid 43485 thread 6 bound to OS proc set {177}
OMP: pid 43410 tid 43801 thread 35 bound to OS proc set {207}
OMP: pid 43410 tid 43580 thread 14 bound to OS proc set {441}
OMP: pid 43410 tid 43542 thread 10 bound to OS proc set {181}
OMP: pid 43410 tid 43867 thread 41 bound to OS proc set {213}
OMP: pid 43410 tid 43847 thread 39 bound to OS proc set {211}
OMP: pid 43410 tid 43774 thread 31 bound to OS proc set {203}
OMP: pid 43410 tid 43771 thread 30 bound to OS proc set {202}
OMP: pid 43410 tid 43649 thread 21 bound to OS proc set {448}
OMP: pid 43410 tid 43824 thread 37 bound to OS proc set {209}
OMP: pid 43410 tid 43760 thread 27 bound to OS proc set {454}
OMP: pid 43410 tid 43497 thread 7 bound to OS proc set {178}
OMP: pid 43410 tid 43471 thread 5 bound to OS proc set {176}
OMP: pid 43410 tid 43834 thread 38 bound to OS proc set {210}
OMP: pid 43410 tid 43669 thread 23 bound to OS proc set {450}
OMP: pid 43387 tid 43387 thread 0 bound to OS proc set {0}
OMP: pid 43387 tid 43415 thread 1 bound to OS proc set {1}
OMP: pid 43391 tid 43391 thread 0 bound to OS proc set {43}
OMP: pid 43391 tid 43826 thread 32 bound to OS proc set {76}
OMP: pid 43391 tid 43525 thread 8 bound to OS proc set {51}
OMP: pid 43391 tid 43607 thread 16 bound to OS proc set {315}
OMP: pid 43391 tid 43442 thread 3 bound to OS proc set {46}
OMP: pid 43391 tid 43416 thread 1 bound to OS proc set {44}
OMP: pid 43391 tid 43460 thread 4 bound to OS proc set {47}
OMP: pid 43391 tid 43428 thread 2 bound to OS proc set {45}
OMP: pid 43391 tid 43567 thread 12 bound to OS proc set {55}
OMP: pid 43391 tid 43641 thread 19 bound to OS proc set {318}
OMP: pid 43391 tid 43626 thread 18 bound to OS proc set {317}
OMP: pid 43391 tid 43473 thread 5 bound to OS proc set {48}
OMP: pid 43391 tid 43590 thread 14 bound to OS proc set {313}
OMP: pid 43391 tid 43857 thread 35 bound to OS proc set {79}
OMP: pid 43391 tid 43889 thread 40 bound to OS proc set {84}
OMP: pid 43391 tid 43547 thread 10 bound to OS proc set {53}
OMP: pid 43387 tid 43429 thread 2 bound to OS proc set {2}
OMP: pid 43391 tid 43787 thread 28 bound to OS proc set {327}
OMP: pid 43391 tid 43576 thread 13 bound to OS proc set {56}
OMP: pid 43391 tid 43650 thread 20 bound to OS proc set {319}
OMP: pid 43387 tid 43556 thread 11 bound to OS proc set {11}
OMP: pid 43391 tid 43864 thread 36 bound to OS proc set {80}
OMP: pid 43391 tid 43491 thread 6 bound to OS proc set {49}
OMP: pid 43391 tid 43846 thread 34 bound to OS proc set {78}
OMP: pid 43391 tid 43670 thread 22 bound to OS proc set {321}
OMP: pid 43387 tid 43691 thread 24 bound to OS proc set {280}
OMP: pid 43387 tid 43446 thread 3 bound to OS proc set {3}
OMP: pid 43391 tid 43688 thread 24 bound to OS proc set {323}
OMP: pid 43391 tid 43835 thread 33 bound to OS proc set {77}
OMP: pid 43391 tid 43510 thread 7 bound to OS proc set {50}
OMP: pid 43387 tid 43825 thread 32 bound to OS proc set {33}
OMP: pid 43391 tid 43615 thread 17 bound to OS proc set {316}
OMP: pid 43391 tid 43600 thread 15 bound to OS proc set {314}
OMP: pid 43387 tid 43609 thread 16 bound to OS proc set {272}
OMP: pid 43387 tid 43865 thread 36 bound to OS proc set {37}
OMP: pid 43387 tid 43459 thread 4 bound to OS proc set {4}
OMP: pid 43387 tid 43701 thread 25 bound to OS proc set {281}
OMP: pid 43387 tid 43521 thread 8 bound to OS proc set {8}
OMP: pid 43387 tid 43568 thread 12 bound to OS proc set {12}
OMP: pid 43387 tid 43631 thread 18 bound to OS proc set {274}
OMP: pid 43387 tid 43731 thread 28 bound to OS proc set {284}
OMP: pid 43387 tid 43643 thread 19 bound to OS proc set {275}
OMP: pid 43387 tid 43622 thread 17 bound to OS proc set {273}
OMP: pid 43387 tid 43579 thread 13 bound to OS proc set {13}
OMP: pid 43387 tid 43859 thread 35 bound to OS proc set {36}
OMP: pid 43387 tid 43654 thread 20 bound to OS proc set {276}
OMP: pid 43387 tid 43532 thread 9 bound to OS proc set {9}
OMP: pid 43387 tid 43506 thread 7 bound to OS proc set {7}
OMP: pid 43387 tid 43890 thread 40 bound to OS proc set {41}
OMP: pid 43387 tid 43838 thread 33 bound to OS proc set {34}
OMP: pid 43387 tid 43489 thread 6 bound to OS proc set {6}
OMP: pid 43387 tid 43589 thread 14 bound to OS proc set {270}
OMP: pid 43387 tid 43815 thread 31 bound to OS proc set {32}
OMP: pid 43391 tid 43536 thread 9 bound to OS proc set {52}
OMP: pid 43391 tid 43558 thread 11 bound to OS proc set {54}
OMP: pid 43391 tid 43680 thread 23 bound to OS proc set {322}
OMP: pid 43391 tid 43659 thread 21 bound to OS proc set {320}
OMP: pid 43391 tid 43807 thread 30 bound to OS proc set {74}
OMP: pid 43391 tid 43895 thread 41 bound to OS proc set {85}
OMP: pid 43391 tid 43872 thread 37 bound to OS proc set {81}
OMP: pid 43391 tid 43797 thread 29 bound to OS proc set {73}
OMP: pid 43391 tid 43878 thread 38 bound to OS proc set {82}
OMP: pid 43391 tid 43884 thread 39 bound to OS proc set {83}
OMP: pid 43391 tid 43697 thread 25 bound to OS proc set {324}
OMP: pid 43391 tid 43707 thread 26 bound to OS proc set {325}
OMP: pid 43391 tid 43719 thread 27 bound to OS proc set {326}
OMP: pid 43387 tid 43849 thread 34 bound to OS proc set {35}
OMP: pid 43387 tid 43543 thread 10 bound to OS proc set {10}
OMP: pid 43387 tid 43664 thread 21 bound to OS proc set {277}
OMP: pid 43387 tid 43599 thread 15 bound to OS proc set {271}
OMP: pid 43387 tid 43883 thread 39 bound to OS proc set {40}
OMP: pid 43387 tid 43475 thread 5 bound to OS proc set {5}
OMP: pid 43391 tid 43814 thread 31 bound to OS proc set {75}
OMP: pid 43387 tid 43873 thread 37 bound to OS proc set {38}
OMP: pid 43387 tid 43896 thread 41 bound to OS proc set {42}
OMP: pid 43387 tid 43794 thread 29 bound to OS proc set {30}
OMP: pid 43387 tid 43675 thread 22 bound to OS proc set {278}
OMP: pid 43387 tid 43684 thread 23 bound to OS proc set {279}
OMP: pid 43387 tid 43805 thread 30 bound to OS proc set {31}
OMP: pid 43387 tid 43723 thread 27 bound to OS proc set {283}
OMP: pid 43387 tid 43712 thread 26 bound to OS proc set {282}
OMP: pid 43410 tid 43767 thread 29 bound to OS proc set {201}
OMP: pid 43387 tid 43877 thread 38 bound to OS proc set {39}
OMP: pid 43388 tid 43388 thread 0 bound to OS proc set {86}
OMP: pid 43388 tid 43417 thread 1 bound to OS proc set {87}
OMP: pid 43388 tid 43441 thread 3 bound to OS proc set {89}
OMP: pid 43388 tid 43839 thread 32 bound to OS proc set {118}
OMP: pid 43388 tid 43612 thread 16 bound to OS proc set {102}
OMP: pid 43388 tid 43522 thread 8 bound to OS proc set {94}
OMP: pid 43388 tid 43572 thread 12 bound to OS proc set {98}
OMP: pid 43388 tid 43455 thread 4 bound to OS proc set {90}
OMP: pid 43388 tid 43431 thread 2 bound to OS proc set {88}
OMP: pid 43388 tid 43592 thread 14 bound to OS proc set {100}
OMP: pid 43388 tid 43553 thread 10 bound to OS proc set {96}
OMP: pid 43388 tid 43511 thread 7 bound to OS proc set {93}
OMP: pid 43388 tid 43634 thread 18 bound to OS proc set {104}
OMP: pid 43388 tid 43602 thread 15 bound to OS proc set {101}
OMP: pid 43388 tid 43581 thread 13 bound to OS proc set {99}
OMP: pid 43388 tid 43799 thread 28 bound to OS proc set {114}
OMP: pid 43388 tid 43858 thread 34 bound to OS proc set {120}
OMP: pid 43388 tid 43700 thread 25 bound to OS proc set {111}
OMP: pid 43388 tid 43900 thread 40 bound to OS proc set {126}
OMP: pid 43388 tid 43651 thread 20 bound to OS proc set {106}
OMP: pid 43388 tid 43812 thread 29 bound to OS proc set {115}
OMP: pid 43388 tid 43537 thread 9 bound to OS proc set {95}
OMP: pid 43388 tid 43880 thread 37 bound to OS proc set {123}
OMP: pid 43388 tid 43820 thread 30 bound to OS proc set {116}
OMP: pid 43388 tid 43874 thread 36 bound to OS proc set {122}
OMP: pid 43388 tid 43788 thread 27 bound to OS proc set {113}
OMP: pid 43388 tid 43561 thread 11 bound to OS proc set {97}
OMP: pid 43388 tid 43490 thread 6 bound to OS proc set {92}
OMP: pid 43388 tid 43624 thread 17 bound to OS proc set {103}
OMP: pid 43388 tid 43477 thread 5 bound to OS proc set {91}
OMP: pid 43388 tid 43663 thread 21 bound to OS proc set {107}
OMP: pid 43388 tid 43682 thread 23 bound to OS proc set {109}
OMP: pid 43388 tid 43690 thread 24 bound to OS proc set {110}
OMP: pid 43388 tid 43866 thread 35 bound to OS proc set {121}
OMP: pid 43388 tid 43640 thread 19 bound to OS proc set {105}
OMP: pid 43388 tid 43848 thread 33 bound to OS proc set {119}
OMP: pid 43388 tid 43671 thread 22 bound to OS proc set {108}
OMP: pid 43388 tid 43711 thread 26 bound to OS proc set {112}
OMP: pid 43388 tid 43902 thread 41 bound to OS proc set {127}
OMP: pid 43388 tid 43830 thread 31 bound to OS proc set {117}
OMP: pid 43388 tid 43894 thread 39 bound to OS proc set {125}
OMP: pid 43388 tid 43887 thread 38 bound to OS proc set {124}
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 3, 2, 1
Local boxes : 20, 31, 62 = 38440
Box size : [ 6.0250000000, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0410367171, 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 : -1.166063303459, atom count : 4000000
Wed Jan 29 10:28:17 2025: Initialization Finished
Wed Jan 29 10:28:17 2025: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303459 -1.243619295059 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0700 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0717 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0710 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0712 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0712 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0708 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0711 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0714 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0712 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0712 4000000
Wed Jan 29 10:28:22 2025: Ending simulation
Simulation Validation:
Initial energy : -1.166063303459
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 5.1741 5.1741 108.63
loop 1 4.7629 4.7629 100.00
timestep 10 0.4762 4.7623 99.99
position 100 0.0004 0.0431 0.91
velocity 200 0.0002 0.0460 0.97
redistribute 101 0.0214 2.1643 45.44
atomHalo 101 0.0121 1.2192 25.60
force 101 0.0259 2.6185 54.98
commHalo 303 0.0015 0.4435 9.31
commReduce 39 0.0004 0.0165 0.35
Timing Statistics Across 6 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 3: 5.1740 4: 5.1749 5.1743 0.0004
loop 0: 4.7629 1: 4.7629 4.7629 0.0000
timestep 0: 4.7623 1: 4.7627 4.7626 0.0002
position 1: 0.0427 2: 0.0447 0.0434 0.0007
velocity 4: 0.0415 0: 0.0460 0.0436 0.0013
redistribute 0: 2.1643 1: 2.2140 2.1836 0.0200
atomHalo 2: 1.2181 4: 1.2787 1.2403 0.0238
force 1: 2.5755 0: 2.6185 2.5970 0.0182
commHalo 2: 0.3620 5: 0.5326 0.4616 0.0585
commReduce 1: 0.0095 5: 0.0914 0.0397 0.0303
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 83.99 atoms/us
---------------------------------------------------
Wed Jan 29 10:28:22 2025: CoMD Ending
Info: 3/6 lprof instances finished
Your experiment path is /home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0
To display your profiling results:
##################################################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##################################################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/compilers/icx_1/oneview_results_1738142886/tools/lprof_npsu_run_0 #
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