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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -42.0045 0) to (21.0005 42.0045 3.45246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97307 3.97307 3.45246 Created 298 atoms create_atoms CPU = 0.000149012 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97307 3.97307 3.45246 Created 298 atoms create_atoms CPU = 5.29289e-05 secs 298 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 22 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 584 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2607.3441 0 -2607.3441 -7234.4485 50 0 -2619.2415 0 -2619.2415 -26977.615 Loop time of 0.197545 on 1 procs for 50 steps with 584 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2607.34405332 -2619.23900535 -2619.24152538 Force two-norm initial, final = 28.6928 0.163863 Force max component initial, final = 8.41193 0.036133 Final line search alpha, max atom move = 1 0.036133 Iterations, force evaluations = 50 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19024 | 0.19024 | 0.19024 | 0.0 | 96.30 Neigh | 0.002228 | 0.002228 | 0.002228 | 0.0 | 1.13 Comm | 0.0034423 | 0.0034423 | 0.0034423 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001631 | | | 0.83 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6748 ave 6748 max 6748 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 198.63 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2619.2415 0 -2619.2415 -26977.615 6090.949 54 0 -2619.554 0 -2619.554 -2759.3285 6054.6293 Loop time of 0.0184779 on 1 procs for 4 steps with 584 atoms 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2619.24152538 -2619.55206 -2619.55401988 Force two-norm initial, final = 146.87 2.83241 Force max component initial, final = 110.346 2.59093 Final line search alpha, max atom move = 9.61288e-05 0.000249063 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01758 | 0.01758 | 0.01758 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006647 | | | 3.60 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 198.61 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2619.554 0 -2619.554 -2759.3285 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772 ave 6772 max 6772 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: 116060 ave 116060 max 116060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116060 Ave neighs/atom = 198.733 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) = 5.073 | 5.073 | 5.073 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 -2619.554 -2619.554 20.94483 84.008984 3.4410025 -2759.3285 -2759.3285 683.79444 -8667.796 -293.984 2.1770014 265.54285 Loop time of 1.19209e-06 on 1 procs for 0 steps with 584 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 | | 1.192e-06 | | |100.00 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58030 ave 58030 max 58030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116060 ave 116060 max 116060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116060 Ave neighs/atom = 198.733 Neighbor list builds = 0 Dangerous builds = 0 584 -2619.55401988642 eV 2.17700135483991 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00