LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -71.4953 0) to (71.4913 71.4953 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71017 5.71017 4.04093 Created 1254 atoms create_atoms CPU = 0.000314951 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71017 5.71017 4.04093 Created 1254 atoms create_atoms CPU = 0.000221014 secs 1254 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 15 29 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9625.3221 0 -9625.3221 -513.38441 355 0 -9659.6793 0 -9659.6793 -7346.9846 Loop time of 10.5442 on 1 procs for 355 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9625.32206335 -9659.67934793 -9659.67934793 Force two-norm initial, final = 21.8351 1.30293e-05 Force max component initial, final = 3.64279 1.4965e-06 Final line search alpha, max atom move = 1 1.4965e-06 Iterations, force evaluations = 355 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 98.07 Neigh | 0.092842 | 0.092842 | 0.092842 | 0.0 | 0.88 Comm | 0.074611 | 0.074611 | 0.074611 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03585 | | | 0.34 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19136 ave 19136 max 19136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606472 ave 606472 max 606472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606472 Ave neighs/atom = 244.94 Neighbor list builds = 7 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -9659.6793 0 -9659.6793 -7346.9846 41308.719 1355 0 -9660.1083 0 -9660.1083 -2624.9318 41067.426 Loop time of 32.8375 on 1 procs for 1000 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9659.67934793 -9660.10828151 -9660.10828151 Force two-norm initial, final = 197.883 0.000723907 Force max component initial, final = 154.017 0.000585357 Final line search alpha, max atom move = 1 0.000585357 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.988 | 31.988 | 31.988 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6499 | | | 1.98 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19136 ave 19136 max 19136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607080 ave 607080 max 607080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607080 Ave neighs/atom = 245.186 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9660.1083 0 -9660.1083 -2624.9318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19136 ave 19136 max 19136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608344 ave 608344 max 608344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608344 Ave neighs/atom = 245.696 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 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 -9660.1083 -9660.1083 71.377278 142.99066 4.0237393 -2624.9318 -2624.9318 -0.0039610225 -7874.7687 -0.022739591 2.5996708 182.3223 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19136 ave 19136 max 19136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304172 ave 304172 max 304172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608344 ave 608344 max 608344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608344 Ave neighs/atom = 245.696 Neighbor list builds = 0 Dangerous builds = 0 2476 -9660.10828151423 eV 2.59967082952524 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43