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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -43.29 0) to (53.0148 43.29 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05883 5.56539 5.97409 Created 1689 atoms create_atoms CPU = 0.000756025 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05883 5.56539 5.97409 Created 1689 atoms create_atoms CPU = 0.000629187 secs 1689 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 3345 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13237.142 0 -13237.142 6248.0906 920 0 -13557.129 0 -13557.129 -72632.979 Loop time of 18.9731 on 1 procs for 920 steps with 3345 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 = -13237.1417346 -13557.116849 -13557.1285368 Force two-norm initial, final = 72.0458 0.334349 Force max component initial, final = 6.79515 0.0476497 Final line search alpha, max atom move = 0.576058 0.027449 Iterations, force evaluations = 920 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 97.21 Neigh | 0.29064 | 0.29064 | 0.29064 | 0.0 | 1.53 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.124 | | | 0.65 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9820 ave 9820 max 9820 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: 461412 ave 461412 max 461412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461412 Ave neighs/atom = 137.941 Neighbor list builds = 21 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 : 920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 920 0 -13557.129 0 -13557.129 -72632.979 41131.787 971 0 -13624.197 0 -13624.197 -31402.138 40162.736 Loop time of 0.560297 on 1 procs for 51 steps with 3345 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13557.1285368 -13624.1957111 -13624.1970167 Force two-norm initial, final = 2755.03 6.0859 Force max component initial, final = 2754.89 3.13792 Final line search alpha, max atom move = 0.000227433 0.000713667 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51279 | 0.51279 | 0.51279 | 0.0 | 91.52 Neigh | 0.028796 | 0.028796 | 0.028796 | 0.0 | 5.14 Comm | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01527 | | | 2.73 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9816 ave 9816 max 9816 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: 467280 ave 467280 max 467280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467280 Ave neighs/atom = 139.695 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.668 | 6.668 | 6.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13624.197 0 -13624.197 -31402.138 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3345 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: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9729 ave 9729 max 9729 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: 467528 ave 467528 max 467528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467528 Ave neighs/atom = 139.769 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) = 6.668 | 6.668 | 6.668 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 -13624.197 -13624.197 50.468685 86.580066 9.1914364 -31402.138 -31402.138 90.215211 -94168.234 -128.39544 2.2839429 2464.5295 Loop time of 1.38283e-05 on 1 procs for 0 steps with 3345 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 | | 1.383e-05 | | |100.00 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9729 ave 9729 max 9729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233764 ave 233764 max 233764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467528 ave 467528 max 467528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467528 Ave neighs/atom = 139.769 Neighbor list builds = 0 Dangerous builds = 0 3345 -13624.1970167102 eV 2.28394291054915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19