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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -66.4323 0) to (66.4282 66.4323 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67974 5.67974 4.0502 Created 1078 atoms create_atoms CPU = 0.000468969 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67974 5.67974 4.0502 Created 1078 atoms create_atoms CPU = 0.000295877 secs 1078 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 = 16 32 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 16 32 1 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) = 6.046 | 6.046 | 6.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7585.7139 0 -7585.7139 -1138.8426 137 0 -7609.4291 0 -7609.4291 -3784.7596 Loop time of 2.0624 on 1 procs for 137 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7585.71390847 -7609.42909978 -7609.42909978 Force two-norm initial, final = 16.3283 0.00638028 Force max component initial, final = 3.77462 0.00106529 Final line search alpha, max atom move = 0.000244141 2.60081e-07 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2 | 2 | 2 | 0.0 | 96.97 Neigh | 0.028542 | 0.028542 | 0.028542 | 0.0 | 1.38 Comm | 0.02112 | 0.02112 | 0.02112 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01278 | | | 0.62 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 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: 297636 ave 297636 max 297636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297636 Ave neighs/atom = 139.867 Neighbor list builds = 4 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.047 | 6.047 | 6.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -7609.4291 0 -7609.4291 -3784.7596 35746.872 142 0 -7609.6292 0 -7609.6292 -504.47968 35592.825 Loop time of 0.305123 on 1 procs for 5 steps with 2128 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7609.42909978 -7609.62920182 -7609.62920182 Force two-norm initial, final = 116.55 0.115803 Force max component initial, final = 93.0228 0.0819293 Final line search alpha, max atom move = 7.44973e-07 6.10352e-08 Iterations, force evaluations = 5 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026314 | 0.0026314 | 0.0026314 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008986 | | | 2.95 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12852 ave 12852 max 12852 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: 297616 ave 297616 max 297616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297616 Ave neighs/atom = 139.857 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 1 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) = 6.184 | 6.184 | 6.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7609.6292 0 -7609.6292 -504.47968 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 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: 297716 ave 297716 max 297716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297716 Ave neighs/atom = 139.904 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) = 6.184 | 6.184 | 6.184 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 -7609.6292 -7609.6292 66.365128 132.86453 4.0365792 -504.47968 -504.47968 1.2724926 -1518.3871 3.6755664 2.5769951 616.32012 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148858 ave 148858 max 148858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297716 ave 297716 max 297716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297716 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 2128 -7609.62920182208 eV 2.57699509374172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02