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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -42.06 0) to (14.8692 42.06 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1226 6.18476 5.10008 Created 274 atoms create_atoms CPU = 0.000366926 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1226 6.18476 5.10008 Created 274 atoms create_atoms CPU = 0.000225782 secs 274 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 542 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.806 | 5.806 | 5.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2234.9479 0 -2234.9479 16974.535 201 0 -2268.7204 0 -2268.7204 -1482.5156 Loop time of 3.268 on 1 procs for 201 steps with 542 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2234.94793152 -2268.71846289 -2268.72042904 Force two-norm initial, final = 52.4629 0.196818 Force max component initial, final = 15.773 0.0216323 Final line search alpha, max atom move = 0.705684 0.0152655 Iterations, force evaluations = 201 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2175 | 3.2175 | 3.2175 | 0.0 | 98.45 Neigh | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.54 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007708 | | | 0.24 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9495 ave 9495 max 9495 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: 332616 ave 332616 max 332616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332616 Ave neighs/atom = 613.683 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.809 | 5.809 | 5.809 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -2268.7204 0 -2268.7204 -1482.5156 6379.1474 205 0 -2268.787 0 -2268.787 -6328.099 6397.2242 Loop time of 0.056432 on 1 procs for 4 steps with 542 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2268.72042904 -2268.78638826 -2268.78699561 Force two-norm initial, final = 44.5319 1.06137 Force max component initial, final = 43.6061 1.03454 Final line search alpha, max atom move = 0.000257194 0.000266077 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055209 | 0.055209 | 0.055209 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008726 | | | 1.55 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9745 ave 9745 max 9745 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: 332560 ave 332560 max 332560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332560 Ave neighs/atom = 613.579 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.946 | 5.946 | 5.946 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2268.787 0 -2268.787 -6328.099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9722 ave 9722 max 9722 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: 331152 ave 331152 max 331152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331152 Ave neighs/atom = 610.982 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) = 5.946 | 5.946 | 5.946 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 -2268.787 -2268.787 14.914234 84.11992 5.0990793 -6328.099 -6328.099 259.88459 -19269.128 24.946712 2.373711 489.43131 Loop time of 1.90735e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9722 ave 9722 max 9722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165576 ave 165576 max 165576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331152 ave 331152 max 331152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331152 Ave neighs/atom = 610.982 Neighbor list builds = 0 Dangerous builds = 0 542 -2268.78699560987 eV 2.37371098619423 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03