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 Lattice spacing in x,y,z = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -38.0517 0) to (26.9043 38.0517 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07641 5.18842 4.68343 Created 532 atoms create_atoms CPU = 0.00018692 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07641 5.18842 4.68343 Created 532 atoms create_atoms CPU = 0.000173092 secs 532 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 21 2 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1044 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3903.7596 0 -3903.7596 70509.539 389 0 -4077.0084 0 -4077.0084 247199.25 Loop time of 3.95333 on 1 procs for 389 steps with 1044 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3903.75964159 -4077.00483004 -4077.00841668 Force two-norm initial, final = 205.329 0.388089 Force max component initial, final = 37.4431 0.0377629 Final line search alpha, max atom move = 0.31555 0.0119161 Iterations, force evaluations = 389 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8884 | 3.8884 | 3.8884 | 0.0 | 98.36 Neigh | 0.0093689 | 0.0093689 | 0.0093689 | 0.0 | 0.24 Comm | 0.034558 | 0.034558 | 0.034558 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02096 | | | 0.53 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 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: 199380 ave 199380 max 199380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199380 Ave neighs/atom = 190.977 Neighbor list builds = 2 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 : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389 0 -4077.0084 0 -4077.0084 247199.25 9589.3647 1389 0 -4190.1376 0 -4190.1376 8396.5606 11118.905 Loop time of 5.20861 on 1 procs for 1000 steps with 1044 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4077.00841668 -4190.02832489 -4190.13764458 Force two-norm initial, final = 1946.31 61.0042 Force max component initial, final = 1660.83 45.6398 Final line search alpha, max atom move = 0.000141887 0.00647569 Iterations, force evaluations = 1000 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9912 | 4.9912 | 4.9912 | 0.0 | 95.83 Neigh | 0.032338 | 0.032338 | 0.032338 | 0.0 | 0.62 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 0.78 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1444 | | | 2.77 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6256 ave 6256 max 6256 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: 173800 ave 173800 max 173800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173800 Ave neighs/atom = 166.475 Neighbor list builds = 7 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4190.1376 0 -4190.1376 8396.5606 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 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: 174348 ave 174348 max 174348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174348 Ave neighs/atom = 167 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) = 5.17 | 5.17 | 5.17 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 -4190.1376 -4190.1376 25.697162 76.103412 5.6855533 8396.5606 8396.5606 6281.385 11986.472 6921.8252 2.2228139 2992.4866 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87174 ave 87174 max 87174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174348 ave 174348 max 174348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174348 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 1044 -4190.13764457813 eV 2.22281390379472 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09