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package omp 0 |
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WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123) |
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units metal |
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processors 1 1 1 |
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atom_style atomic |
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thermo_modify lost error |
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atom_modify map array |
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atom_modify sort 0 0.0 |
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boundary p p p |
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box tilt small |
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region sim prism 0 2 0 2 0 2 0 0 0 |
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create_box 2 sim |
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Created triclinic box = (0 0 0) to (2 2 2) with tilt (0 0 0) |
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1 by 1 by 1 MPI processor grid |
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mass 1 12.0107 |
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mass 2 12.0107 |
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pair_style hybrid/overlay rebo kolmogorov/crespi/z 14 |
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pair_coeff * * rebo CH.airebo C C |
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pair_coeff 1*1 2*2 kolmogorov/crespi/z CC.KC C C |
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create_atoms 1 random 124 48879 NULL remap yes |
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Created 124 atoms |
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compute RSP2_PE all pe |
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compute RSP2_Pressure all pressure NULL virial |
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1 by 1 by 1 MPI processor grid |
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change_box all x final 0 13.693632161415394 |
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triclinic box = (0 0 0) to (13.6936 11.859 13.4603) with tilt (-6.84682 0 0) |
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change_box all xy final -6.846816080707697 |
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triclinic box = (0 0 0) to (13.6936 11.859 13.4603) with tilt (-6.84682 0 0) |
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run 0 pre yes post no |
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No /omp style for force computation currently active |
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Neighbor list info ... |
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update every 1 steps, delay 10 steps, check yes |
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max neighbors/atom: 2000, page size: 100000 |
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master list distance cutoff = 16 |
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ghost atom cutoff = 16 |
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binsize = 8, bins = 3 2 2 |
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3 neighbor lists, perpetual/occasional/extra = 3 0 0 |
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(1) pair rebo, perpetual |
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attributes: full, newton on, ghost, omp |
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pair build: full/bin/ghost/omp |
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stencil: full/ghost/bin/3d |
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bin: standard |
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(2) pair kolmogorov/crespi/z, perpetual, skip from (3) |
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attributes: half, newton on, omp |
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pair build: skip/omp |
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stencil: none |
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bin: none |
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(3) neighbor class addition, perpetual |
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attributes: half, newton on, omp |
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pair build: half/bin/newton/tri/omp |
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stencil: half/bin/3d/newton/tri |
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bin: standard |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
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Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.505463 |
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
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|
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314.6% CPU use with 1 MPI tasks x no OpenMP threads |
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run 0 pre yes post no |
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No /omp style for force computation currently active |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.526652 |
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Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
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|
|
157.3% CPU use with 1 MPI tasks x no OpenMP threads |
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run 0 pre yes post no |
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No /omp style for force computation currently active |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
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Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.517409 |
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
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|
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314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
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No /omp style for force computation currently active |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
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Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.514001 |
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Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
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|
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167.8% CPU use with 1 MPI tasks x no OpenMP threads |
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run 0 pre yes post no |
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No /omp style for force computation currently active |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.515469 |
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Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
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|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
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No /omp style for force computation currently active |
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Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.515942 |
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
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|
|
209.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.510799 |
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
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|
|
209.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.522046 |
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Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
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|
|
157.3% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514822 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.516589 |
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Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms |
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|
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93.2% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.517873 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.513539 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.523009 |
|
Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
157.3% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.509839 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.514062 |
|
Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
139.8% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.517352 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.51664 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
209.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.514771 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.49935 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.533494 |
|
Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.516835 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
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0 0 -919.44065 0 -919.44065 -69.514579 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514268 |
|
Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
93.2% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.517146 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.498061 |
|
Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
104.9% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.534783 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
209.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514241 |
|
Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
139.8% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.517171 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.516014 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.515398 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.496198 |
|
Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
157.3% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.536645 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.516671 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.51474 |
|
Loop time of 2.14577e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
139.8% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.51736 |
|
Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514051 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.502735 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.530109 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.512419 |
|
Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.518994 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.516901 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514508 |
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 atoms |
|
|
|
314.6% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.514702 |
|
Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.518145 |
|
Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
251.7% CPU use with 1 MPI tasks x no OpenMP threads |
|
run 0 pre yes post no |
|
No /omp style for force computation currently active |
|
Per MPI rank memory allocation (min/avg/max) = 5.691 | 5.691 | 5.691 Mbytes |
|
Step Temp E_pair E_mol TotEng Press |
|
0 0 -919.44065 0 -919.44065 -69.515397 |
|
Loop time of 1.90735e-06 on 1 procs for 0 steps with 124 atoms |
|
|
|
(snip) |
