LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -30.4728 0) to (10.1567 30.4728 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.90641 3.90641 2.81696 Created 79 atoms create_atoms CPU = 0.000209808 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.90641 3.90641 2.81696 Created 79 atoms create_atoms CPU = 6.60419e-05 secs 79 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 ghost atom cutoff = 8 binsize = 4, bins = 3 16 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -599.11509 0 -599.11509 21150.955 111 0 -613.16429 0 -613.16429 17585.644 Loop time of 0.141518 on 1 procs for 111 steps with 154 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 = -599.115087038 -613.163789196 -613.164291377 Force two-norm initial, final = 42.8668 0.0928664 Force max component initial, final = 23.6016 0.019937 Final line search alpha, max atom move = 1 0.019937 Iterations, force evaluations = 111 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13706 | 0.13706 | 0.13706 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001022 | | | 0.72 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3073 ave 3073 max 3073 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: 27576 ave 27576 max 27576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27576 Ave neighs/atom = 179.065 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -613.16429 0 -613.16429 17585.644 1743.7119 211 0 -616.15583 0 -616.15583 19277.967 1743.4613 Loop time of 0.0919509 on 1 procs for 100 steps with 154 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 = -613.164291377 -616.155252472 -616.15582877 Force two-norm initial, final = 64.2113 2.23971 Force max component initial, final = 51.2395 2.07357 Final line search alpha, max atom move = 0.001917 0.00397503 Iterations, force evaluations = 100 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084597 | 0.084597 | 0.084597 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005437 | | | 5.91 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3204 ave 3204 max 3204 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: 27162 ave 27162 max 27162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27162 Ave neighs/atom = 176.377 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 ghost atom cutoff = 8 binsize = 4, bins = 3 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -616.15583 0 -616.15583 19277.967 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 atoms 209.7% 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3235 ave 3235 max 3235 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: 27548 ave 27548 max 27548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27548 Ave neighs/atom = 178.883 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) = 4.548 | 4.548 | 4.548 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 -616.15583 -616.15583 10.591413 60.945699 2.7009424 19277.967 19277.967 -1987.0949 60087.195 -266.20042 2.3203674 201.04777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 atoms 209.7% 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3235 ave 3235 max 3235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13774 ave 13774 max 13774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27548 ave 27548 max 27548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27548 Ave neighs/atom = 178.883 Neighbor list builds = 0 Dangerous builds = 0 154 -616.155828769666 eV 2.32036743279655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00