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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -74.8891 0) to (37.4425 74.8891 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8455 4.8455 4.06121 Created 681 atoms create_atoms CPU = 0.000289917 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8455 4.8455 4.06121 Created 681 atoms create_atoms CPU = 0.000154972 secs 681 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.936 | 5.936 | 5.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3599.749 0 -3599.749 2366.6145 325 0 -3629.7086 0 -3629.7086 -1794.4632 Loop time of 4.86147 on 1 procs for 325 steps with 1351 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 = -3599.74903854 -3629.70856447 -3629.70856447 Force two-norm initial, final = 31.5988 1.46549e-05 Force max component initial, final = 7.52438 1.6206e-06 Final line search alpha, max atom move = 1 1.6206e-06 Iterations, force evaluations = 325 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7842 | 4.7842 | 4.7842 | 0.0 | 98.41 Neigh | 0.007987 | 0.007987 | 0.007987 | 0.0 | 0.16 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02081 | | | 0.43 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12587 ave 12587 max 12587 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: 301880 ave 301880 max 301880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301880 Ave neighs/atom = 223.449 Neighbor list builds = 1 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.936 | 5.936 | 5.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325 0 -3629.7086 0 -3629.7086 -1794.4632 22775.605 1325 0 -3629.7479 0 -3629.7479 -253.98908 22728.201 Loop time of 14.9179 on 1 procs for 1000 steps with 1351 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3629.70856447 -3629.74792146 -3629.74792242 Force two-norm initial, final = 35.608 0.0491867 Force max component initial, final = 31.7413 0.0375528 Final line search alpha, max atom move = 0.00734512 0.00027583 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.90 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4082 | | | 2.74 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12611 ave 12611 max 12611 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: 302130 ave 302130 max 302130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302130 Ave neighs/atom = 223.634 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.074 | 6.074 | 6.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3629.7479 0 -3629.7479 -253.98908 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12623 ave 12623 max 12623 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: 302244 ave 302244 max 302244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302244 Ave neighs/atom = 223.719 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) = 6.074 | 6.074 | 6.074 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 -3629.7479 -3629.7479 37.332238 149.77828 4.0647346 -253.98908 -253.98908 -2.0057093 -762.61102 2.6495013 2.5137916 564.11245 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12623 ave 12623 max 12623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151122 ave 151122 max 151122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302244 ave 302244 max 302244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302244 Ave neighs/atom = 223.719 Neighbor list builds = 0 Dangerous builds = 0 1351 -3629.74792242311 eV 2.51379163358672 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19