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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -39.3739 0) to (7.87407 39.3739 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72444 4.72444 3.52139 Created 102 atoms create_atoms CPU = 0.000167847 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72444 4.72444 3.52139 Created 102 atoms create_atoms CPU = 3.8147e-05 secs 102 atoms in group lower Displacing atoms ... 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 23 2 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 6 atoms, new total = 198 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 23 2 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) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -864.68199 0 -864.68199 14125.364 52 0 -876.13079 0 -876.13079 -4206.3914 Loop time of 0.424159 on 1 procs for 52 steps with 198 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -864.681987835 -876.130174489 -876.130788773 Force two-norm initial, final = 35.3326 0.0836131 Force max component initial, final = 17.0847 0.0225591 Final line search alpha, max atom move = 1 0.0225591 Iterations, force evaluations = 52 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42151 | 0.42151 | 0.42151 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009253 | | | 0.22 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13086 ave 13086 max 13086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26172 ave 26172 max 26172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26172 Ave neighs/atom = 132.182 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -876.13079 0 -876.13079 -4206.3914 2183.4933 55 0 -876.14127 0 -876.14127 568.19439 2177.7726 Loop time of 0.0323009 on 1 procs for 3 steps with 198 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -876.130788773 -876.141195961 -876.141270698 Force two-norm initial, final = 10.8561 0.0951265 Force max component initial, final = 8.6922 0.0329776 Final line search alpha, max atom move = 0.00250273 8.25339e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031889 | 0.031889 | 0.031889 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003095 | | | 0.96 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13186 ave 13186 max 13186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26372 ave 26372 max 26372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26372 Ave neighs/atom = 133.192 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 3 23 2 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) = 9.468 | 9.468 | 9.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -876.14127 0 -876.14127 568.19439 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26392 ave 26392 max 26392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26392 Ave neighs/atom = 133.293 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) = 9.468 | 9.468 | 9.468 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 -876.14127 -876.14127 7.8602277 78.747756 3.5183514 568.19439 568.19439 4.2439289 1712.7267 -12.387467 2.2385356 118.60398 Loop time of 2.14577e-06 on 1 procs for 0 steps with 198 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 | | 2.146e-06 | | |100.00 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13196 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26392 ave 26392 max 26392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26392 Ave neighs/atom = 133.293 Neighbor list builds = 0 Dangerous builds = 0 198 -876.141270698213 eV 2.23853555979809 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00