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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -47.9264 0) to (58.6927 47.9264 9.92088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70774 6.16145 6.61392 Created 1691 atoms create_atoms CPU = 0.00077486 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70774 6.16145 6.61392 Created 1691 atoms create_atoms CPU = 0.000669003 secs 1691 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 23 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3312 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.619 | 6.619 | 6.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11789.727 0 -11789.727 -804.36675 44 0 -11838.035 0 -11838.035 -4412.1569 Loop time of 0.815599 on 1 procs for 44 steps with 3312 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11789.7268438 -11838.0255751 -11838.0353281 Force two-norm initial, final = 23.3327 0.204226 Force max component initial, final = 1.97801 0.0101243 Final line search alpha, max atom move = 1 0.0101243 Iterations, force evaluations = 44 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79386 | 0.79386 | 0.79386 | 0.0 | 97.33 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 1.31 Comm | 0.0052412 | 0.0052412 | 0.0052412 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005808 | | | 0.71 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10335 ave 10335 max 10335 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: 462846 ave 462846 max 462846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462846 Ave neighs/atom = 139.748 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.619 | 6.619 | 6.619 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -11838.035 0 -11838.035 -4412.1569 55813.493 48 0 -11838.473 0 -11838.473 -374.79497 55520.898 Loop time of 0.0684428 on 1 procs for 4 steps with 3312 atoms 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11838.0353281 -11838.4670277 -11838.4726032 Force two-norm initial, final = 217.431 7.58612 Force max component initial, final = 172.498 6.66454 Final line search alpha, max atom move = 7.33523e-05 0.00048886 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06646 | 0.06646 | 0.06646 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001626 | | | 2.38 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10040 ave 10040 max 10040 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: 463074 ave 463074 max 463074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463074 Ave neighs/atom = 139.817 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.754 | 6.754 | 6.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11838.473 0 -11838.473 -374.79497 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10043 ave 10043 max 10043 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: 463162 ave 463162 max 463162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463162 Ave neighs/atom = 139.844 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) = 6.754 | 6.754 | 6.754 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 -11838.473 -11838.473 58.595682 95.85287 9.8852064 -374.79497 -374.79497 192.00205 -1420.3502 103.96322 2.6982905 2238.1816 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10043 ave 10043 max 10043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231581 ave 231581 max 231581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463162 ave 463162 max 463162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463162 Ave neighs/atom = 139.844 Neighbor list builds = 0 Dangerous builds = 0 3312 -11838.4694446054 eV 2.69829047776168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01