LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -42.2848 0) to (42.2808 42.2848 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04266 5.04266 4.04976 Created 437 atoms create_atoms CPU = 0.000256777 secs 437 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04266 5.04266 4.04976 Created 437 atoms create_atoms CPU = 0.000116825 secs 437 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 20 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 857 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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 -2821.3812 0 -2821.3812 623.26046 132 0 -2833.1375 0 -2833.1375 -7071.0676 Loop time of 0.874635 on 1 procs for 132 steps with 857 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2821.38123001 -2833.13749009 -2833.13749009 Force two-norm initial, final = 17.1722 0.0209816 Force max component initial, final = 4.50587 0.00768733 Final line search alpha, max atom move = 1.52588e-05 1.17299e-07 Iterations, force evaluations = 132 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8505 | 0.8505 | 0.8505 | 0.0 | 97.24 Neigh | 0.0096669 | 0.0096669 | 0.0096669 | 0.0 | 1.11 Comm | 0.0093579 | 0.0093579 | 0.0093579 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00511 | | | 0.58 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6423 ave 6423 max 6423 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: 145272 ave 145272 max 145272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145272 Ave neighs/atom = 169.512 Neighbor list builds = 3 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 : 132 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 132 0 -2833.1375 0 -2833.1375 -7071.0676 14480.618 150 0 -2833.406 0 -2833.406 -713.56887 14356.914 Loop time of 0.250889 on 1 procs for 18 steps with 857 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2833.13749009 -2833.40603048 -2833.40603048 Force two-norm initial, final = 87.1196 0.529083 Force max component initial, final = 62.631 0.467128 Final line search alpha, max atom move = 2.83442e-08 1.32404e-08 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24113 | 0.24113 | 0.24113 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00753 | | | 3.00 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6423 ave 6423 max 6423 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: 145354 ave 145354 max 145354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145354 Ave neighs/atom = 169.608 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2833.406 0 -2833.406 -713.56887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443 ave 6443 max 6443 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: 146240 ave 146240 max 146240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146240 Ave neighs/atom = 170.642 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.106 | 5.106 | 5.106 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 -2833.406 -2833.406 42.099073 84.569645 4.0324971 -713.56887 -713.56887 26.13824 -2114.9374 -51.907417 2.6002992 712.83754 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443 ave 6443 max 6443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73120 ave 73120 max 73120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146240 ave 146240 max 146240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146240 Ave neighs/atom = 170.642 Neighbor list builds = 0 Dangerous builds = 0 857 -2833.40603048128 eV 2.60029923909156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01