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 = 4.05 4.05 4.05 Created orthogonal box = (0 -68.9731 0) to (68.969 68.9731 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms create_atoms CPU = 0.000425816 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms create_atoms CPU = 0.000300884 secs 1162 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7669.4329 0 -7669.4329 -2713.6688 360 0 -7688.6204 0 -7688.6204 -7089.778 Loop time of 6.34253 on 1 procs for 360 steps with 2292 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 = -7669.43292421 -7688.6204457 -7688.6204457 Force two-norm initial, final = 8.96022 3.70301e-08 Force max component initial, final = 1.61999 2.1517e-09 Final line search alpha, max atom move = 1 2.1517e-09 Iterations, force evaluations = 360 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2263 | 6.2263 | 6.2263 | 0.0 | 98.17 Neigh | 0.028936 | 0.028936 | 0.028936 | 0.0 | 0.46 Comm | 0.053544 | 0.053544 | 0.053544 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03376 | | | 0.53 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13873 ave 13873 max 13873 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: 397236 ave 397236 max 397236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397236 Ave neighs/atom = 173.314 Neighbor list builds = 3 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 : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360 0 -7688.6204 0 -7688.6204 -7089.778 38531.735 1360 0 -7689.0959 0 -7689.0959 -1907.1273 38275.908 Loop time of 18.0917 on 1 procs for 1000 steps with 2292 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7688.6204457 -7689.09589274 -7689.09589273 Force two-norm initial, final = 199.195 0.00129414 Force max component initial, final = 148.514 0.00118663 Final line search alpha, max atom move = 1 0.00118663 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.77 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4965 | | | 2.74 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13868 ave 13868 max 13868 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: 397460 ave 397460 max 397460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397460 Ave neighs/atom = 173.412 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 9.857 | 9.857 | 9.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7689.0959 0 -7689.0959 -1907.1273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13888 ave 13888 max 13888 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: 398108 ave 398108 max 398108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398108 Ave neighs/atom = 173.695 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) = 9.857 | 9.857 | 9.857 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 -7689.0959 -7689.0959 68.786404 137.94613 4.0337908 -1907.1273 -1907.1273 0.049539092 -5721.4179 -0.013466768 2.4812435 474.05385 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13888 ave 13888 max 13888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199054 ave 199054 max 199054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398108 ave 398108 max 398108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398108 Ave neighs/atom = 173.695 Neighbor list builds = 0 Dangerous builds = 0 2292 -7675.16187448224 eV 2.48124347994129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24