* 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 14331 isix02.benchmarkcenter.megware.com {0-42,256-298}
[0] MPI startup(): 1 14328 isix02.benchmarkcenter.megware.com {43-85,299-341}
[0] MPI startup(): 2 14327 isix02.benchmarkcenter.megware.com {86-127,342-383}
[0] MPI startup(): 3 14329 isix02.benchmarkcenter.megware.com {128-170,384-426}
[0] MPI startup(): 4 14350 isix02.benchmarkcenter.megware.com {171-213,427-469}
[0] MPI startup(): 5 14330 isix02.benchmarkcenter.megware.com {214-255,470-511}
Wed Jan 29 10:13:48 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 -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, 10:13:48
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 14330 tid 14330 thread 0 bound to OS proc set {214}
OMP: pid 14330 tid 14354 thread 1 bound to OS proc set {215}
OMP: pid 14330 tid 14360 thread 2 bound to OS proc set {216}
OMP: pid 14330 tid 14369 thread 3 bound to OS proc set {217}
OMP: pid 14330 tid 14669 thread 32 bound to OS proc set {246}
OMP: pid 14330 tid 14395 thread 8 bound to OS proc set {222}
OMP: pid 14330 tid 14439 thread 16 bound to OS proc set {230}
OMP: pid 14330 tid 14671 thread 33 bound to OS proc set {247}
OMP: pid 14330 tid 14685 thread 40 bound to OS proc set {254}
OMP: pid 14330 tid 14451 thread 18 bound to OS proc set {232}
OMP: pid 14330 tid 14456 thread 19 bound to OS proc set {233}
OMP: pid 14330 tid 14659 thread 27 bound to OS proc set {241}
OMP: pid 14330 tid 14651 thread 24 bound to OS proc set {238}
OMP: pid 14330 tid 14390 thread 7 bound to OS proc set {221}
OMP: pid 14330 tid 14657 thread 26 bound to OS proc set {240}
OMP: pid 14330 tid 14461 thread 20 bound to OS proc set {234}
OMP: pid 14330 tid 14484 thread 23 bound to OS proc set {237}
OMP: pid 14330 tid 14661 thread 28 bound to OS proc set {242}
OMP: pid 14330 tid 14428 thread 14 bound to OS proc set {228}
OMP: pid 14330 tid 14475 thread 22 bound to OS proc set {236}
OMP: pid 14330 tid 14654 thread 25 bound to OS proc set {239}
OMP: pid 14330 tid 14665 thread 30 bound to OS proc set {244}
OMP: pid 14330 tid 14466 thread 21 bound to OS proc set {235}
OMP: pid 14330 tid 14667 thread 31 bound to OS proc set {245}
OMP: pid 14330 tid 14673 thread 34 bound to OS proc set {248}
OMP: pid 14330 tid 14663 thread 29 bound to OS proc set {243}
OMP: pid 14330 tid 14374 thread 4 bound to OS proc set {218}
OMP: pid 14330 tid 14418 thread 12 bound to OS proc set {226}
OMP: pid 14330 tid 14445 thread 17 bound to OS proc set {231}
OMP: pid 14330 tid 14411 thread 11 bound to OS proc set {225}
OMP: pid 14330 tid 14425 thread 13 bound to OS proc set {227}
OMP: pid 14330 tid 14385 thread 6 bound to OS proc set {220}
OMP: pid 14330 tid 14675 thread 35 bound to OS proc set {249}
OMP: pid 14330 tid 14406 thread 10 bound to OS proc set {224}
OMP: pid 14330 tid 14401 thread 9 bound to OS proc set {223}
OMP: pid 14330 tid 14679 thread 37 bound to OS proc set {251}
OMP: pid 14330 tid 14681 thread 38 bound to OS proc set {252}
OMP: pid 14330 tid 14677 thread 36 bound to OS proc set {250}
OMP: pid 14330 tid 14435 thread 15 bound to OS proc set {229}
OMP: pid 14330 tid 14378 thread 5 bound to OS proc set {219}
OMP: pid 14330 tid 14683 thread 39 bound to OS proc set {253}
OMP: pid 14330 tid 14687 thread 41 bound to OS proc set {255}
OMP: pid 14328 tid 14328 thread 0 bound to OS proc set {43}
OMP: pid 14328 tid 14389 thread 4 bound to OS proc set {47}
OMP: pid 14328 tid 14361 thread 2 bound to OS proc set {45}
OMP: pid 14328 tid 14353 thread 1 bound to OS proc set {44}
OMP: pid 14328 tid 14452 thread 8 bound to OS proc set {51}
OMP: pid 14328 tid 14714 thread 32 bound to OS proc set {76}
OMP: pid 14328 tid 14538 thread 16 bound to OS proc set {315}
OMP: pid 14328 tid 14372 thread 3 bound to OS proc set {46}
OMP: pid 14328 tid 14692 thread 28 bound to OS proc set {327}
OMP: pid 14328 tid 14618 thread 24 bound to OS proc set {323}
OMP: pid 14328 tid 14492 thread 11 bound to OS proc set {54}
OMP: pid 14328 tid 14503 thread 12 bound to OS proc set {55}
OMP: pid 14328 tid 14642 thread 27 bound to OS proc set {326}
OMP: pid 14328 tid 14635 thread 26 bound to OS proc set {325}
OMP: pid 14328 tid 14626 thread 25 bound to OS proc set {324}
OMP: pid 14328 tid 14567 thread 19 bound to OS proc set {318}
OMP: pid 14328 tid 14510 thread 13 bound to OS proc set {56}
OMP: pid 14328 tid 14422 thread 6 bound to OS proc set {49}
OMP: pid 14328 tid 14549 thread 17 bound to OS proc set {316}
OMP: pid 14328 tid 14698 thread 29 bound to OS proc set {73}
OMP: pid 14328 tid 14737 thread 35 bound to OS proc set {79}
OMP: pid 14328 tid 14519 thread 14 bound to OS proc set {313}
OMP: pid 14328 tid 14558 thread 18 bound to OS proc set {317}
OMP: pid 14328 tid 14480 thread 10 bound to OS proc set {53}
OMP: pid 14328 tid 14727 thread 34 bound to OS proc set {78}
OMP: pid 14328 tid 14470 thread 9 bound to OS proc set {52}
OMP: pid 14328 tid 14407 thread 5 bound to OS proc set {48}
OMP: pid 14328 tid 14437 thread 7 bound to OS proc set {50}
OMP: pid 14328 tid 14529 thread 15 bound to OS proc set {314}
OMP: pid 14328 tid 14781 thread 40 bound to OS proc set {84}
OMP: pid 14328 tid 14720 thread 33 bound to OS proc set {77}
OMP: pid 14328 tid 14577 thread 20 bound to OS proc set {319}
OMP: pid 14328 tid 14758 thread 37 bound to OS proc set {81}
OMP: pid 14328 tid 14747 thread 36 bound to OS proc set {80}
OMP: pid 14328 tid 14588 thread 21 bound to OS proc set {320}
OMP: pid 14328 tid 14790 thread 41 bound to OS proc set {85}
OMP: pid 14328 tid 14765 thread 38 bound to OS proc set {82}
OMP: pid 14328 tid 14596 thread 22 bound to OS proc set {321}
OMP: pid 14328 tid 14773 thread 39 bound to OS proc set {83}
OMP: pid 14328 tid 14704 thread 30 bound to OS proc set {74}
OMP: pid 14329 tid 14329 thread 0 bound to OS proc set {128}
OMP: pid 14329 tid 14352 thread 1 bound to OS proc set {129}
OMP: pid 14329 tid 14375 thread 2 bound to OS proc set {130}
OMP: pid 14329 tid 14391 thread 3 bound to OS proc set {131}
OMP: pid 14329 tid 14474 thread 8 bound to OS proc set {136}
OMP: pid 14329 tid 14743 thread 32 bound to OS proc set {161}
OMP: pid 14329 tid 14560 thread 16 bound to OS proc set {400}
OMP: pid 14329 tid 14405 thread 4 bound to OS proc set {132}
OMP: pid 14329 tid 14518 thread 12 bound to OS proc set {140}
OMP: pid 14329 tid 14539 thread 14 bound to OS proc set {398}
OMP: pid 14329 tid 14579 thread 18 bound to OS proc set {402}
OMP: pid 14329 tid 14505 thread 11 bound to OS proc set {139}
OMP: pid 14329 tid 14637 thread 24 bound to OS proc set {408}
OMP: pid 14329 tid 14617 thread 22 bound to OS proc set {406}
OMP: pid 14329 tid 14421 thread 5 bound to OS proc set {133}
OMP: pid 14329 tid 14526 thread 13 bound to OS proc set {141}
OMP: pid 14329 tid 14455 thread 7 bound to OS proc set {135}
OMP: pid 14329 tid 14485 thread 9 bound to OS proc set {137}
OMP: pid 14329 tid 14568 thread 17 bound to OS proc set {401}
OMP: pid 14329 tid 14547 thread 15 bound to OS proc set {399}
OMP: pid 14329 tid 14764 thread 34 bound to OS proc set {163}
OMP: pid 14329 tid 14598 thread 20 bound to OS proc set {404}
OMP: pid 14329 tid 14587 thread 19 bound to OS proc set {403}
OMP: pid 14329 tid 14732 thread 31 bound to OS proc set {160}
OMP: pid 14329 tid 14805 thread 38 bound to OS proc set {167}
OMP: pid 14329 tid 14795 thread 37 bound to OS proc set {166}
OMP: pid 14329 tid 14775 thread 35 bound to OS proc set {164}
OMP: pid 14329 tid 14752 thread 33 bound to OS proc set {162}
OMP: pid 14329 tid 14785 thread 36 bound to OS proc set {165}
OMP: pid 14329 tid 14819 thread 40 bound to OS proc set {169}
OMP: pid 14329 tid 14442 thread 6 bound to OS proc set {134}
OMP: pid 14329 tid 14495 thread 10 bound to OS proc set {138}
OMP: pid 14329 tid 14812 thread 39 bound to OS proc set {168}
OMP: pid 14329 tid 14628 thread 23 bound to OS proc set {407}
OMP: pid 14329 tid 14827 thread 41 bound to OS proc set {170}
OMP: pid 14329 tid 14694 thread 26 bound to OS proc set {410}
OMP: pid 14329 tid 14607 thread 21 bound to OS proc set {405}
OMP: pid 14329 tid 14699 thread 27 bound to OS proc set {411}
OMP: pid 14328 tid 14710 thread 31 bound to OS proc set {75}
OMP: pid 14329 tid 14705 thread 28 bound to OS proc set {412}
OMP: pid 14329 tid 14645 thread 25 bound to OS proc set {409}
OMP: pid 14350 tid 14350 thread 0 bound to OS proc set {171}
OMP: pid 14328 tid 14608 thread 23 bound to OS proc set {322}
OMP: pid 14329 tid 14713 thread 29 bound to OS proc set {158}
OMP: pid 14350 tid 14355 thread 1 bound to OS proc set {172}
OMP: pid 14350 tid 14383 thread 3 bound to OS proc set {174}
OMP: pid 14350 tid 14759 thread 33 bound to OS proc set {205}
OMP: pid 14350 tid 14370 thread 2 bound to OS proc set {173}
OMP: pid 14331 tid 14331 thread 0 bound to OS proc set {0}
OMP: pid 14350 tid 14532 thread 15 bound to OS proc set {442}
OMP: pid 14350 tid 14504 thread 12 bound to OS proc set {183}
OMP: pid 14350 tid 14749 thread 32 bound to OS proc set {204}
OMP: pid 14350 tid 14512 thread 13 bound to OS proc set {184}
OMP: pid 14350 tid 14457 thread 8 bound to OS proc set {179}
OMP: pid 14350 tid 14771 thread 34 bound to OS proc set {206}
OMP: pid 14350 tid 14711 thread 28 bound to OS proc set {455}
OMP: pid 14331 tid 14356 thread 1 bound to OS proc set {1}
OMP: pid 14350 tid 14780 thread 35 bound to OS proc set {207}
OMP: pid 14350 tid 14792 thread 36 bound to OS proc set {208}
OMP: pid 14350 tid 14541 thread 16 bound to OS proc set {443}
OMP: pid 14350 tid 14571 thread 19 bound to OS proc set {446}
OMP: pid 14350 tid 14494 thread 11 bound to OS proc set {182}
OMP: pid 14350 tid 14552 thread 17 bound to OS proc set {444}
OMP: pid 14350 tid 14619 thread 24 bound to OS proc set {451}
OMP: pid 14350 tid 14471 thread 9 bound to OS proc set {180}
OMP: pid 14350 tid 14521 thread 14 bound to OS proc set {441}
OMP: pid 14331 tid 14384 thread 3 bound to OS proc set {3}
OMP: pid 14331 tid 14464 thread 8 bound to OS proc set {8}
OMP: pid 14350 tid 14820 thread 39 bound to OS proc set {211}
OMP: pid 14350 tid 14826 thread 40 bound to OS proc set {212}
OMP: pid 14350 tid 14582 thread 20 bound to OS proc set {447}
OMP: pid 14350 tid 14482 thread 10 bound to OS proc set {181}
OMP: pid 14350 tid 14397 thread 4 bound to OS proc set {175}
OMP: pid 14350 tid 14426 thread 6 bound to OS proc set {177}
OMP: pid 14350 tid 14562 thread 18 bound to OS proc set {445}
OMP: pid 14350 tid 14602 thread 22 bound to OS proc set {449}
OMP: pid 14350 tid 14721 thread 29 bound to OS proc set {201}
OMP: pid 14331 tid 14551 thread 16 bound to OS proc set {272}
OMP: pid 14331 tid 14629 thread 24 bound to OS proc set {280}
OMP: pid 14331 tid 14367 thread 2 bound to OS proc set {2}
OMP: pid 14331 tid 14589 thread 20 bound to OS proc set {276}
OMP: pid 14331 tid 14829 thread 40 bound to OS proc set {41}
OMP: pid 14331 tid 14542 thread 15 bound to OS proc set {271}
OMP: pid 14331 tid 14500 thread 11 bound to OS proc set {11}
OMP: pid 14331 tid 14396 thread 4 bound to OS proc set {4}
OMP: pid 14350 tid 14612 thread 23 bound to OS proc set {450}
OMP: pid 14350 tid 14802 thread 37 bound to OS proc set {209}
OMP: pid 14331 tid 14511 thread 12 bound to OS proc set {12}
OMP: pid 14331 tid 14479 thread 9 bound to OS proc set {9}
OMP: pid 14350 tid 14413 thread 5 bound to OS proc set {176}
OMP: pid 14331 tid 14491 thread 10 bound to OS proc set {10}
OMP: pid 14350 tid 14593 thread 21 bound to OS proc set {448}
OMP: pid 14350 tid 14740 thread 31 bound to OS proc set {203}
OMP: pid 14350 tid 14834 thread 41 bound to OS proc set {213}
OMP: pid 14331 tid 14794 thread 36 bound to OS proc set {37}
OMP: pid 14331 tid 14751 thread 32 bound to OS proc set {33}
OMP: pid 14331 tid 14655 thread 28 bound to OS proc set {284}
OMP: pid 14331 tid 14649 thread 27 bound to OS proc set {283}
OMP: pid 14350 tid 14731 thread 30 bound to OS proc set {202}
OMP: pid 14350 tid 14441 thread 7 bound to OS proc set {178}
OMP: pid 14331 tid 14621 thread 23 bound to OS proc set {279}
OMP: pid 14331 tid 14530 thread 14 bound to OS proc set {270}
OMP: pid 14350 tid 14811 thread 38 bound to OS proc set {210}
OMP: pid 14350 tid 14706 thread 27 bound to OS proc set {454}
OMP: pid 14331 tid 14572 thread 18 bound to OS proc set {274}
OMP: pid 14331 tid 14836 thread 41 bound to OS proc set {42}
OMP: pid 14350 tid 14700 thread 26 bound to OS proc set {453}
OMP: pid 14331 tid 14643 thread 26 bound to OS proc set {282}
OMP: pid 14350 tid 14693 thread 25 bound to OS proc set {452}
OMP: pid 14331 tid 14772 thread 34 bound to OS proc set {35}
OMP: pid 14331 tid 14412 thread 5 bound to OS proc set {5}
OMP: pid 14331 tid 14449 thread 7 bound to OS proc set {7}
OMP: pid 14331 tid 14762 thread 33 bound to OS proc set {34}
OMP: pid 14331 tid 14520 thread 13 bound to OS proc set {13}
OMP: pid 14331 tid 14563 thread 17 bound to OS proc set {273}
OMP: pid 14331 tid 14813 thread 38 bound to OS proc set {39}
OMP: pid 14331 tid 14636 thread 25 bound to OS proc set {281}
OMP: pid 14331 tid 14730 thread 30 bound to OS proc set {31}
OMP: pid 14331 tid 14803 thread 37 bound to OS proc set {38}
OMP: pid 14331 tid 14430 thread 6 bound to OS proc set {6}
OMP: pid 14331 tid 14601 thread 21 bound to OS proc set {277}
OMP: pid 14331 tid 14581 thread 19 bound to OS proc set {275}
OMP: pid 14331 tid 14610 thread 22 bound to OS proc set {278}
OMP: pid 14331 tid 14821 thread 39 bound to OS proc set {40}
OMP: pid 14331 tid 14719 thread 29 bound to OS proc set {30}
OMP: pid 14331 tid 14741 thread 31 bound to OS proc set {32}
OMP: pid 14331 tid 14783 thread 35 bound to OS proc set {36}
OMP: pid 14327 tid 14327 thread 0 bound to OS proc set {86}
OMP: pid 14327 tid 14357 thread 1 bound to OS proc set {87}
OMP: pid 14327 tid 14371 thread 2 bound to OS proc set {88}
OMP: pid 14327 tid 14776 thread 32 bound to OS proc set {118}
OMP: pid 14327 tid 14644 thread 25 bound to OS proc set {111}
OMP: pid 14327 tid 14448 thread 7 bound to OS proc set {93}
OMP: pid 14327 tid 14583 thread 19 bound to OS proc set {105}
OMP: pid 14327 tid 14561 thread 17 bound to OS proc set {103}
OMP: pid 14327 tid 14478 thread 9 bound to OS proc set {95}
OMP: pid 14327 tid 14543 thread 15 bound to OS proc set {101}
OMP: pid 14327 tid 14489 thread 10 bound to OS proc set {96}
OMP: pid 14327 tid 14787 thread 33 bound to OS proc set {119}
OMP: pid 14327 tid 14804 thread 35 bound to OS proc set {121}
OMP: pid 14327 tid 14524 thread 13 bound to OS proc set {99}
OMP: pid 14327 tid 14501 thread 11 bound to OS proc set {97}
OMP: pid 14329 tid 14722 thread 30 bound to OS proc set {159}
OMP: pid 14327 tid 14756 thread 30 bound to OS proc set {116}
OMP: pid 14327 tid 14839 thread 40 bound to OS proc set {126}
OMP: pid 14327 tid 14615 thread 22 bound to OS proc set {108}
OMP: pid 14327 tid 14573 thread 18 bound to OS proc set {104}
OMP: pid 14327 tid 14738 thread 28 bound to OS proc set {114}
OMP: pid 14327 tid 14810 thread 36 bound to OS proc set {122}
OMP: pid 14327 tid 14514 thread 12 bound to OS proc set {98}
OMP: pid 14327 tid 14387 thread 3 bound to OS proc set {89}
OMP: pid 14327 tid 14553 thread 16 bound to OS proc set {102}
OMP: pid 14327 tid 14605 thread 21 bound to OS proc set {107}
OMP: pid 14327 tid 14403 thread 4 bound to OS proc set {90}
OMP: pid 14327 tid 14463 thread 8 bound to OS proc set {94}
OMP: pid 14327 tid 14419 thread 5 bound to OS proc set {91}
OMP: pid 14327 tid 14796 thread 34 bound to OS proc set {120}
OMP: pid 14327 tid 14595 thread 20 bound to OS proc set {106}
OMP: pid 14327 tid 14633 thread 24 bound to OS proc set {110}
OMP: pid 14327 tid 14433 thread 6 bound to OS proc set {92}
OMP: pid 14327 tid 14842 thread 41 bound to OS proc set {127}
OMP: pid 14327 tid 14534 thread 14 bound to OS proc set {100}
OMP: pid 14327 tid 14729 thread 27 bound to OS proc set {113}
OMP: pid 14327 tid 14748 thread 29 bound to OS proc set {115}
OMP: pid 14327 tid 14766 thread 31 bound to OS proc set {117}
OMP: pid 14327 tid 14817 thread 37 bound to OS proc set {123}
OMP: pid 14327 tid 14825 thread 38 bound to OS proc set {124}
OMP: pid 14327 tid 14625 thread 23 bound to OS proc set {109}
OMP: pid 14327 tid 14833 thread 39 bound to OS proc set {125}
OMP: pid 14327 tid 14648 thread 26 bound to OS proc set {112}
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 10:13:48 2025: Initialization Finished
Wed Jan 29 10:13:48 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 0.0696 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0718 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0706 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 0.0713 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0716 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0713 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0714 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0714 4000000
Wed Jan 29 10:13:53 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 5.1712 5.1712 108.44
loop 1 4.7686 4.7686 100.00
timestep 10 0.4768 4.7679 99.99
position 100 0.0004 0.0436 0.91
velocity 200 0.0002 0.0454 0.95
redistribute 101 0.0220 2.2177 46.51
atomHalo 101 0.0125 1.2610 26.44
force 101 0.0254 2.5665 53.82
commHalo 303 0.0016 0.4951 10.38
commReduce 39 0.0004 0.0144 0.30
Timing Statistics Across 6 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 2: 5.1704 1: 5.1726 5.1718 0.0008
loop 0: 4.7686 1: 4.7686 4.7686 0.0000
timestep 0: 4.7679 1: 4.7683 4.7682 0.0002
position 1: 0.0408 3: 0.0450 0.0432 0.0013
velocity 4: 0.0419 0: 0.0454 0.0436 0.0013
redistribute 3: 2.2039 1: 2.2561 2.2246 0.0185
atomHalo 2: 1.2492 1: 1.3192 1.2769 0.0274
force 1: 2.5388 3: 2.5788 2.5595 0.0140
commHalo 4: 0.4338 5: 0.5151 0.4782 0.0298
commReduce 1: 0.0119 5: 0.0682 0.0265 0.0211
---------------------------------------------------
Average atom update rate: 0.07 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.01 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 83.89 atoms/us
---------------------------------------------------
Wed Jan 29 10:13:53 2025: CoMD Ending
Your experiment path is /home/eoseret/qaas_runs_GNR/173-814-1858/intel/CoMD/run/oneview_runs/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/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/defaults/orig/oneview_results_1738142017/tools/lprof_npsu_run_0 #
################################################################################################################################################################################################
