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_MaiselKoZhang_2017_VNiTi__SM_971529344487_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 -42.6981 0) to (34.86 42.6981 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98 4.93747 5.75041 Created 1184 atoms create_atoms CPU = 0.000540972 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98 4.93747 5.75041 Created 1184 atoms create_atoms CPU = 0.000418186 secs 1184 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 = 10 25 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 48 atoms, new total = 2320 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 = 10 25 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) = 17.58 | 17.58 | 17.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10209.974 0 -10209.974 2609.852 61 0 -10267.611 0 -10267.611 -12673.627 Loop time of 5.01399 on 1 procs for 61 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10209.9741123 -10267.6020802 -10267.6105724 Force two-norm initial, final = 56.9221 0.323496 Force max component initial, final = 10.5757 0.032907 Final line search alpha, max atom move = 1 0.032907 Iterations, force evaluations = 61 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0024 | 5.0024 | 5.0024 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056722 | 0.0056722 | 0.0056722 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005924 | | | 0.12 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153168 ave 153168 max 153168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306336 ave 306336 max 306336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306336 Ave neighs/atom = 132.041 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.61 | 17.61 | 17.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -10267.611 0 -10267.611 -12673.627 25677.703 65 0 -10268.085 0 -10268.085 -3072.2981 25540.964 Loop time of 0.27755 on 1 procs for 4 steps with 2320 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10267.6105724 -10268.084969 -10268.0849808 Force two-norm initial, final = 250.657 0.566203 Force max component initial, final = 184.563 0.375532 Final line search alpha, max atom move = 0.00251817 0.000945652 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27618 | 0.27618 | 0.27618 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001071 | | | 0.39 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154112 ave 154112 max 154112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308224 ave 308224 max 308224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308224 Ave neighs/atom = 132.855 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 = 10 25 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) = 16.48 | 16.48 | 16.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10268.085 0 -10268.085 -3072.2981 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7607 ave 7607 max 7607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154280 ave 154280 max 154280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308560 ave 308560 max 308560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308560 Ave neighs/atom = 133 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) = 16.48 | 16.48 | 16.48 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 -10268.085 -10268.085 34.770093 85.396254 8.6018646 -3072.2981 -3072.2981 23.496235 -9235.234 -5.1565256 2.2342318 1347.3571 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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 | | 1.907e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7607 ave 7607 max 7607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154280 ave 154280 max 154280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308560 ave 308560 max 308560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308560 Ave neighs/atom = 133 Neighbor list builds = 0 Dangerous builds = 0 2320 -10268.0849808447 eV 2.23423184107391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05