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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -72.6035 0) to (51.3356 72.6035 5.70395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.97149 6.72217 5.70395 Created 1300 atoms create_atoms CPU = 0.00108194 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.97149 6.72217 5.70395 Created 1300 atoms create_atoms CPU = 0.000917912 secs 1300 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.152 | 6.152 | 6.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8643.8548 0 -8643.8548 5430.4177 39 0 -8690.0317 0 -8690.0317 808.63687 Loop time of 0.724116 on 1 procs for 39 steps with 2584 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8643.85478609 -8690.0253097 -8690.03171217 Force two-norm initial, final = 45.5781 0.19272 Force max component initial, final = 8.1746 0.0205285 Final line search alpha, max atom move = 1 0.0205285 Iterations, force evaluations = 39 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70206 | 0.70206 | 0.70206 | 0.0 | 96.95 Neigh | 0.011023 | 0.011023 | 0.011023 | 0.0 | 1.52 Comm | 0.0066285 | 0.0066285 | 0.0066285 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004404 | | | 0.61 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12776 ave 12776 max 12776 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: 365968 ave 365968 max 365968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365968 Ave neighs/atom = 141.628 Neighbor list builds = 1 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.152 | 6.152 | 6.152 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -8690.0317 0 -8690.0317 808.63687 42518.83 40 0 -8690.0354 0 -8690.0354 366.00078 42542.49 Loop time of 0.021982 on 1 procs for 1 steps with 2584 atoms 136.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8690.03171217 -8690.03171217 -8690.03540343 Force two-norm initial, final = 18.6985 1.70006 Force max component initial, final = 14.9942 1.41869 Final line search alpha, max atom move = 6.66923e-05 9.46155e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0213 | 0.0213 | 0.0213 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004811 | | | 2.19 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 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: 365888 ave 365888 max 365888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365888 Ave neighs/atom = 141.598 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.29 | 6.29 | 6.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8690.0354 0 -8690.0354 366.00078 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 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: 365840 ave 365840 max 365840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365840 Ave neighs/atom = 141.579 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) = 6.29 | 6.29 | 6.29 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 -8690.0354 -8690.0354 51.35192 145.20693 5.705305 366.00078 366.00078 34.540918 1116.9028 -53.441327 2.6133343 1348.7745 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182920 ave 182920 max 182920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365840 ave 365840 max 365840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365840 Ave neighs/atom = 141.579 Neighbor list builds = 0 Dangerous builds = 0 2584 -8690.03540342873 eV 2.61333430544455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00