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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -37.4708 0) to (5.73601 37.4708 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73601 4.68343 5.40796 Created 198 atoms create_atoms CPU = 0.000129938 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73601 4.68343 5.40796 Created 198 atoms create_atoms CPU = 9.89437e-05 secs 198 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 379 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1405.6277 0 -1405.6277 72314.061 176 0 -1475.435 0 -1475.435 122762.37 Loop time of 0.834581 on 1 procs for 176 steps with 379 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1405.62769153 -1475.43368046 -1475.43495476 Force two-norm initial, final = 151.262 0.20234 Force max component initial, final = 28.7369 0.0240196 Final line search alpha, max atom move = 0.98217 0.0235914 Iterations, force evaluations = 176 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81488 | 0.81488 | 0.81488 | 0.0 | 97.64 Neigh | 0.0047359 | 0.0047359 | 0.0047359 | 0.0 | 0.57 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00496 | | | 0.59 Nlocal: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 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: 73054 ave 73054 max 73054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73054 Ave neighs/atom = 192.755 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -1475.435 0 -1475.435 122762.37 3487.0464 809 0 -1512.926 0 -1512.926 23438.382 4229.0017 Loop time of 1.59033 on 1 procs for 633 steps with 379 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 = -1475.43495476 -1512.92472455 -1512.92600618 Force two-norm initial, final = 298.204 3.53856 Force max component initial, final = 230.084 2.98865 Final line search alpha, max atom move = 0.000828939 0.00247741 Iterations, force evaluations = 633 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5211 | 1.5211 | 1.5211 | 0.0 | 95.65 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.12 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05103 | | | 3.21 Nlocal: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 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: 58028 ave 58028 max 58028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58028 Ave neighs/atom = 153.108 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.724 | 4.724 | 4.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1512.926 0 -1512.926 23438.382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 379 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: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3709 ave 3709 max 3709 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 156.686 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) = 4.724 | 4.724 | 4.724 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 -1512.926 -1512.926 6.3336137 74.941561 8.9097095 23438.382 23438.382 68.164438 69003.368 1243.6149 2.2607119 986.6912 Loop time of 1.90735e-06 on 1 procs for 0 steps with 379 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: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3709 ave 3709 max 3709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29692 ave 29692 max 29692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 156.686 Neighbor list builds = 0 Dangerous builds = 0 379 -1512.92600618021 eV 2.26071188980357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02