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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -50.6367 0) to (50.6327 50.6367 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48252 5.48252 4.04093 Created 630 atoms create_atoms CPU = 0.000257015 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48252 5.48252 4.04093 Created 630 atoms create_atoms CPU = 0.000112057 secs 630 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 21 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1238 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4801.2859 0 -4801.2859 532.62707 277 0 -4819.8231 0 -4819.8231 -5232.9669 Loop time of 4.61196 on 1 procs for 277 steps with 1238 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 = -4801.28588183 -4819.82308171 -4819.82308171 Force two-norm initial, final = 22.1309 1.0198e-05 Force max component initial, final = 4.44417 1.86158e-06 Final line search alpha, max atom move = 1 1.86158e-06 Iterations, force evaluations = 277 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5476 | 4.5476 | 4.5476 | 0.0 | 98.60 Neigh | 0.012257 | 0.012257 | 0.012257 | 0.0 | 0.27 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01672 | | | 0.36 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11128 ave 11128 max 11128 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: 303312 ave 303312 max 303312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303312 Ave neighs/atom = 245.002 Neighbor list builds = 2 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 : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277 0 -4819.8231 0 -4819.8231 -5232.9669 20720.83 1277 0 -4819.9986 0 -4819.9986 -828.26128 20609.043 Loop time of 17.2283 on 1 procs for 1000 steps with 1238 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 = -4819.82308171 -4819.99856947 -4819.99856961 Force two-norm initial, final = 91.3149 0.0497988 Force max component initial, final = 66.0216 0.0479427 Final line search alpha, max atom move = 0.082196 0.0039407 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3778 | | | 2.19 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11134 ave 11134 max 11134 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: 303140 ave 303140 max 303140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303140 Ave neighs/atom = 244.863 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.009 | 6.009 | 6.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4819.9986 0 -4819.9986 -828.26128 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11134 ave 11134 max 11134 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: 303548 ave 303548 max 303548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303548 Ave neighs/atom = 245.192 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) = 6.009 | 6.009 | 6.009 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 -4819.9986 -4819.9986 50.51559 101.27341 4.0284407 -828.26128 -828.26128 0.10492357 -2488.6044 3.7156193 2.5530222 888.88489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11134 ave 11134 max 11134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151774 ave 151774 max 151774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303548 ave 303548 max 303548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303548 Ave neighs/atom = 245.192 Neighbor list builds = 0 Dangerous builds = 0 1238 -4819.99856960868 eV 2.5530221507898 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21