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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -56.6815 0) to (28.3389 56.6815 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1103 5.1103 3.62843 Created 490 atoms create_atoms CPU = 0.000276089 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1103 5.1103 3.62843 Created 490 atoms create_atoms CPU = 0.000168085 secs 490 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 980 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4001.3587 0 -4001.3587 45187.883 201 0 -4108.3437 0 -4108.3437 -373.71656 Loop time of 1.15744 on 1 procs for 201 steps with 980 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4001.35871165 -4108.33974438 -4108.34372358 Force two-norm initial, final = 96.5659 0.242822 Force max component initial, final = 22.2278 0.106059 Final line search alpha, max atom move = 0.785132 0.0832703 Iterations, force evaluations = 201 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 97.17 Neigh | 0.0081677 | 0.0081677 | 0.0081677 | 0.0 | 0.71 Comm | 0.015912 | 0.015912 | 0.015912 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00863 | | | 0.75 Nlocal: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7560 ave 7560 max 7560 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: 144434 ave 144434 max 144434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144434 Ave neighs/atom = 147.382 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -4108.3437 0 -4108.3437 -373.71656 11656.644 251 0 -4121.5269 0 -4121.5269 -21806.169 11840.369 Loop time of 0.194186 on 1 procs for 50 steps with 980 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4108.34372358 -4121.52349912 -4121.52689415 Force two-norm initial, final = 407.22 3.15088 Force max component initial, final = 365.981 1.14716 Final line search alpha, max atom move = 0.000179746 0.000206197 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18385 | 0.18385 | 0.18385 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008075 | | | 4.16 Nlocal: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7490 ave 7490 max 7490 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: 145884 ave 145884 max 145884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145884 Ave neighs/atom = 148.861 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.15 | 5.15 | 5.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4121.5269 0 -4121.5269 -21806.169 Loop time of 9.53674e-07 on 1 procs for 0 steps with 980 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: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7710 ave 7710 max 7710 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: 146390 ave 146390 max 146390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146390 Ave neighs/atom = 149.378 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) = 5.15 | 5.15 | 5.15 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 -4121.5269 -4121.5269 27.420666 113.363 3.8090432 -21806.169 -21806.169 75.095242 -65330.649 -162.95451 2.2820814 266.54416 Loop time of 9.53674e-07 on 1 procs for 0 steps with 980 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: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7710 ave 7710 max 7710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73195 ave 73195 max 73195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146390 ave 146390 max 146390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146390 Ave neighs/atom = 149.378 Neighbor list builds = 0 Dangerous builds = 0 980 -4121.52666050223 eV 2.28208135041021 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01