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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -69.6658 0) to (42.6592 69.6658 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93338 4.97587 5.74565 Created 2358 atoms create_atoms CPU = 0.00108504 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93338 4.97587 5.74565 Created 2358 atoms create_atoms CPU = 0.000995874 secs 2358 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 = 11 35 3 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 36 atoms, new total = 4680 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 = 11 35 3 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) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20184.785 0 -20184.785 2367.6248 57 0 -20277.565 0 -20277.565 -4136.6644 Loop time of 1.874 on 1 procs for 57 steps with 4680 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 = -20184.7851311 -20277.5455168 -20277.5648127 Force two-norm initial, final = 109.504 0.496674 Force max component initial, final = 18.0684 0.0474857 Final line search alpha, max atom move = 1 0.0474857 Iterations, force evaluations = 57 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8361 | 1.8361 | 1.8361 | 0.0 | 97.98 Neigh | 0.018837 | 0.018837 | 0.018837 | 0.0 | 1.01 Comm | 0.0096688 | 0.0096688 | 0.0096688 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009441 | | | 0.50 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16108 ave 16108 max 16108 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: 931344 ave 931344 max 931344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931344 Ave neighs/atom = 199.005 Neighbor list builds = 1 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -20277.565 0 -20277.565 -4136.6644 51226.247 59 0 -20277.641 0 -20277.641 -1377.0374 51152.339 Loop time of 0.0690391 on 1 procs for 2 steps with 4680 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 = -20277.5648127 -20277.6403083 -20277.6407453 Force two-norm initial, final = 145.103 0.52167 Force max component initial, final = 116.037 0.094603 Final line search alpha, max atom move = 0.000180102 1.70382e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067385 | 0.067385 | 0.067385 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001298 | | | 1.88 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15766 ave 15766 max 15766 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: 931176 ave 931176 max 931176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931176 Ave neighs/atom = 198.969 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 = 11 35 3 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20277.641 0 -20277.641 -1377.0374 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4680 atoms 157.3% 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15805 ave 15805 max 15805 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: 931248 ave 931248 max 931248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931248 Ave neighs/atom = 198.985 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) = 12.32 | 12.32 | 12.32 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 -20277.641 -20277.641 42.636518 139.33152 8.6106191 -1377.0374 -1377.0374 0.40842267 -4134.4811 2.9604267 2.1922746 1452.7793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15805 ave 15805 max 15805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465624 ave 465624 max 465624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 931248 ave 931248 max 931248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 931248 Ave neighs/atom = 198.985 Neighbor list builds = 0 Dangerous builds = 0 4680 -20277.6407452664 eV 2.19227455618247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02