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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -54.0775 0) to (27.0373 54.0775 2.86595) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.94927 3.94927 2.86595 Created 357 atoms create_atoms CPU = 0.000241995 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.94927 3.94927 2.86595 Created 357 atoms create_atoms CPU = 0.000106096 secs 357 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 29 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 7 atoms, new total = 707 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 29 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2958.5323 0 -2958.5323 26664.203 73 0 -3020.9382 0 -3020.9382 -5224.773 Loop time of 0.33821 on 1 procs for 73 steps with 707 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2958.53234024 -3020.9355241 -3020.93816968 Force two-norm initial, final = 162.994 0.187501 Force max component initial, final = 61.7495 0.0564609 Final line search alpha, max atom move = 1 0.0564609 Iterations, force evaluations = 73 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32463 | 0.32463 | 0.32463 | 0.0 | 95.98 Neigh | 0.004755 | 0.004755 | 0.004755 | 0.0 | 1.41 Comm | 0.0060301 | 0.0060301 | 0.0060301 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002794 | | | 0.83 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 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: 116618 ave 116618 max 116618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116618 Ave neighs/atom = 164.948 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3020.9382 0 -3020.9382 -5224.773 8380.6546 76 0 -3020.985 0 -3020.985 -245.56329 8355.1859 Loop time of 0.0169561 on 1 procs for 3 steps with 707 atoms 118.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.93816968 -3020.98354527 -3020.98501686 Force two-norm initial, final = 42.0098 0.206651 Force max component initial, final = 32.0117 0.054147 Final line search alpha, max atom move = 0.000299305 1.62065e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016014 | 0.016014 | 0.016014 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006974 | | | 4.11 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 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: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 165.041 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 29 1 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3020.985 0 -3020.985 -245.56329 Loop time of 9.53674e-07 on 1 procs for 0 steps with 707 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: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 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: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 165.123 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) = 5.082 | 5.082 | 5.082 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 -3020.985 -3020.985 27.015952 108.15493 2.8594961 -245.56329 -245.56329 3.0522725 -746.047 6.304842 2.2844154 231.45328 Loop time of 9.53674e-07 on 1 procs for 0 steps with 707 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: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58371 ave 58371 max 58371 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 165.123 Neighbor list builds = 0 Dangerous builds = 0 707 -3020.9848482957 eV 2.28441539575146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00