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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -62.8035 0) to (62.7995 62.8035 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.951 4.951 4.04527 Created 966 atoms create_atoms CPU = 0.000368118 secs 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.951 4.951 4.04527 Created 966 atoms create_atoms CPU = 0.00022006 secs 966 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1904 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6463.3919 0 -6463.3919 -1947.0321 230 0 -6475.7153 0 -6475.7153 -5357.19 Loop time of 4.17499 on 1 procs for 230 steps with 1904 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 = -6463.39191085 -6475.71527652 -6475.71527652 Force two-norm initial, final = 13.3298 9.93523e-06 Force max component initial, final = 2.81683 2.05765e-06 Final line search alpha, max atom move = 1 2.05765e-06 Iterations, force evaluations = 230 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1005 | 4.1005 | 4.1005 | 0.0 | 98.22 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 0.35 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01992 | | | 0.48 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 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: 400684 ave 400684 max 400684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400684 Ave neighs/atom = 210.443 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230 0 -6475.7153 0 -6475.7153 -5357.19 31909.332 1230 0 -6476.0338 0 -6476.0338 -668.32839 31719.696 Loop time of 18.1054 on 1 procs for 1000 steps with 1904 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 = -6475.71527652 -6476.03382146 -6476.03382155 Force two-norm initial, final = 147.984 0.044132 Force max component initial, final = 111.072 0.0417931 Final line search alpha, max atom move = 0.200012 0.00835913 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.435 | 17.435 | 17.435 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.87 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5121 | | | 2.83 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 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: 398256 ave 398256 max 398256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398256 Ave neighs/atom = 209.168 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 9.809 | 9.809 | 9.809 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6476.0338 0 -6476.0338 -668.32839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 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: 410736 ave 410736 max 410736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410736 Ave neighs/atom = 215.723 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) = 9.809 | 9.809 | 9.809 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 -6476.0338 -6476.0338 62.65389 125.60706 4.0305741 -668.32839 -668.32839 -0.28121649 -2002.6006 -2.1033194 2.4642846 1103.9856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205368 ave 205368 max 205368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410736 ave 410736 max 410736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410736 Ave neighs/atom = 215.723 Neighbor list builds = 0 Dangerous builds = 0 1904 -6476.0338215501 eV 2.46428461623461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22