LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -35.9006 0) to (31.0878 35.9006 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 629 atoms create_atoms CPU = 0.000478029 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 629 atoms create_atoms CPU = 0.000305891 secs 629 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKz2Fjn/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKz2Fjn/Ni.meam with DATE: 2007-06-11 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 24 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 27 atoms, new total = 1231 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 24 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5373.7995 0 -5373.7995 12361.409 24 0 -5425.9672 0 -5425.9672 2709.3438 Loop time of 0.348065 on 1 procs for 24 steps with 1231 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5373.7994775 -5425.96358289 -5425.96715281 Force two-norm initial, final = 80.4839 0.585691 Force max component initial, final = 17.2493 0.182171 Final line search alpha, max atom move = 1 0.182171 Iterations, force evaluations = 24 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34526 | 0.34526 | 0.34526 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001417 | | | 0.41 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47508 ave 47508 max 47508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95016 ave 95016 max 95016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95016 Ave neighs/atom = 77.186 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -5425.9672 0 -5425.9672 2709.3438 13608.967 26 0 -5425.9796 0 -5425.9796 1236.7346 13620.281 Loop time of 0.0312998 on 1 procs for 2 steps with 1231 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5425.96715281 -5425.97876577 -5425.97956227 Force two-norm initial, final = 27.5197 0.641244 Force max component initial, final = 27.1021 0.187962 Final line search alpha, max atom move = 0.000175528 3.29925e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030688 | 0.030688 | 0.030688 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004971 | | | 1.59 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47524 ave 47524 max 47524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95048 ave 95048 max 95048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95048 Ave neighs/atom = 77.212 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 24 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5425.9796 0 -5425.9796 1236.7346 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1231 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47519 ave 47519 max 47519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95038 ave 95038 max 95038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95038 Ave neighs/atom = 77.2039 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5425.9796 -5425.9796 31.084627 71.801235 6.1025101 1236.7346 1236.7346 4.8161282 3709.5109 -4.1233998 2.2406462 1012.8235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1231 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47519 ave 47519 max 47519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95038 ave 95038 max 95038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95038 Ave neighs/atom = 77.2039 Neighbor list builds = 0 Dangerous builds = 0 1231 -5425.97956227028 eV 2.24064621001218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00