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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -39.8557 0) to (17.2565 39.8557 6.10109) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75217 4.98152 6.10109 Created 396 atoms create_atoms CPU = 0.000311852 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75217 4.98152 6.10109 Created 396 atoms create_atoms CPU = 0.00019598 secs 396 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 752 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3316.7177 0 -3316.7177 -750.09336 46 0 -3330.9063 0 -3330.9063 -17640.725 Loop time of 0.203341 on 1 procs for 46 steps with 752 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3316.71774427 -3330.90342423 -3330.90625052 Force two-norm initial, final = 22.4685 0.203848 Force max component initial, final = 4.33083 0.041167 Final line search alpha, max atom move = 1 0.041167 Iterations, force evaluations = 46 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19561 | 0.19561 | 0.19561 | 0.0 | 96.20 Neigh | 0.003196 | 0.003196 | 0.003196 | 0.0 | 1.57 Comm | 0.002635 | 0.002635 | 0.002635 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001901 | | | 0.93 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4568 ave 4568 max 4568 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: 104272 ave 104272 max 104272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104272 Ave neighs/atom = 138.66 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3330.9063 0 -3330.9063 -17640.725 8392.292 51 0 -3331.1995 0 -3331.1995 -4875.4103 8330.2875 Loop time of 0.0175252 on 1 procs for 5 steps with 752 atoms 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3330.90625052 -3331.1982028 -3331.19947169 Force two-norm initial, final = 109.69 2.23695 Force max component initial, final = 82.7335 2.18442 Final line search alpha, max atom move = 0.00017051 0.000372465 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016628 | 0.016628 | 0.016628 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006876 | | | 3.92 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 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: 103904 ave 103904 max 103904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103904 Ave neighs/atom = 138.17 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3331.1995 0 -3331.1995 -4875.4103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 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: 103904 ave 103904 max 103904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103904 Ave neighs/atom = 138.17 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) = 5.107 | 5.107 | 5.107 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 -3331.1995 -3331.1995 17.180358 79.711385 6.0828546 -4875.4103 -4875.4103 68.114273 -15113.222 418.87672 2.4025005 463.7981 Loop time of 1.19209e-06 on 1 procs for 0 steps with 752 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 | | 1.192e-06 | | |100.00 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103904 ave 103904 max 103904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103904 Ave neighs/atom = 138.17 Neighbor list builds = 0 Dangerous builds = 0 752 -3331.19947169433 eV 2.40250048526041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00