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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -58.0131 0) to (58.009 58.0131 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37645 5.37645 4.05153 Created 821 atoms create_atoms CPU = 0.0003438 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37645 5.37645 4.05153 Created 821 atoms create_atoms CPU = 0.000213146 secs 821 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 = 15 30 2 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 22 atoms, new total = 1620 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 = 15 30 2 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) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5387.6053 0 -5387.6053 6300.037 264 0 -5422.0391 0 -5422.0391 -2298.2222 Loop time of 2.51977 on 1 procs for 264 steps with 1620 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 = -5387.60525634 -5422.03907873 -5422.03907873 Force two-norm initial, final = 62.3901 2.70944e-05 Force max component initial, final = 13.5432 6.76705e-06 Final line search alpha, max atom move = 1 6.76705e-06 Iterations, force evaluations = 264 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4577 | 2.4577 | 2.4577 | 0.0 | 97.53 Neigh | 0.013952 | 0.013952 | 0.013952 | 0.0 | 0.55 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01834 | | | 0.73 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10080 ave 10080 max 10080 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: 214244 ave 214244 max 214244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214244 Ave neighs/atom = 132.249 Neighbor list builds = 3 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 : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264 0 -5422.0391 0 -5422.0391 -2298.2222 27269.06 1264 0 -5422.0832 0 -5422.0832 -277.80727 27212.454 Loop time of 9.80058 on 1 procs for 1000 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5422.03907873 -5422.08316298 -5422.08316305 Force two-norm initial, final = 55.479 0.0259896 Force max component initial, final = 44.7105 0.0221068 Final line search alpha, max atom move = 0.0566106 0.00125148 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.324 | 9.324 | 9.324 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 1.06 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3723 | | | 3.80 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10100 ave 10100 max 10100 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: 214112 ave 214112 max 214112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214112 Ave neighs/atom = 132.168 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 30 2 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) = 5.67 | 5.67 | 5.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5422.0832 0 -5422.0832 -277.80727 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10110 ave 10110 max 10110 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: 214144 ave 214144 max 214144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214144 Ave neighs/atom = 132.188 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) = 5.67 | 5.67 | 5.67 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 -5422.0832 -5422.0832 57.985803 116.02616 4.0447354 -277.80727 -277.80727 0.27585923 -834.99707 1.299393 2.5980074 1107.2882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10110 ave 10110 max 10110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107072 ave 107072 max 107072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214144 ave 214144 max 214144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214144 Ave neighs/atom = 132.188 Neighbor list builds = 0 Dangerous builds = 0 1620 -5422.0831630397 eV 2.59800736472139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12