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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -29.1211 0) to (25.2171 29.1211 4.94549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52615 4.47973 4.94549 Created 317 atoms create_atoms CPU = 0.000123978 secs 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52615 4.47973 4.94549 Created 316 atoms create_atoms CPU = 8.70228e-05 secs 316 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 15 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 623 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.91 | 4.91 | 4.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2435.3738 0 -2435.3738 81275.017 42 0 -2548.8925 0 -2548.8925 2735.9651 Loop time of 0.193802 on 1 procs for 42 steps with 623 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2435.37382354 -2548.89102841 -2548.89247739 Force two-norm initial, final = 194.686 0.214712 Force max component initial, final = 39.3083 0.139235 Final line search alpha, max atom move = 1 0.139235 Iterations, force evaluations = 42 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18796 | 0.18796 | 0.18796 | 0.0 | 96.98 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 1.11 Comm | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001376 | | | 0.71 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 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: 104382 ave 104382 max 104382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104382 Ave neighs/atom = 167.547 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.91 | 4.91 | 4.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -2548.8925 0 -2548.8925 2735.9651 7263.4535 44 0 -2548.8994 0 -2548.8994 755.80847 7271.6203 Loop time of 0.0154049 on 1 procs for 2 steps with 623 atoms 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2548.89247739 -2548.8990887 -2548.89939008 Force two-norm initial, final = 15.4386 0.215836 Force max component initial, final = 13.4893 0.134478 Final line search alpha, max atom move = 0.000504852 6.78913e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014816 | 0.014816 | 0.014816 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004478 | | | 2.91 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 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: 104394 ave 104394 max 104394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104394 Ave neighs/atom = 167.567 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2548.8994 0 -2548.8994 755.80847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 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: 104382 ave 104382 max 104382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104382 Ave neighs/atom = 167.547 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) = 5.048 | 5.048 | 5.048 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 -2548.8994 -2548.8994 25.239806 58.242219 4.9466055 755.80847 755.80847 -1.6026341 2266.3142 2.7138427 2.2242915 553.68055 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52191 ave 52191 max 52191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104382 ave 104382 max 104382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104382 Ave neighs/atom = 167.547 Neighbor list builds = 0 Dangerous builds = 0 623 -2548.89939008059 eV 2.22429154968433 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00