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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -55.2427 0) to (39.0599 55.2427 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16736 5.33009 5.17361 Created 916 atoms create_atoms CPU = 0.00039506 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16736 5.33009 5.17361 Created 916 atoms create_atoms CPU = 0.000299931 secs 916 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 ghost atom cutoff = 8 binsize = 4, bins = 10 28 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1804 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 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7166.1442 0 -7166.1442 9895.0028 609 0 -7356.9713 0 -7356.9713 -87086.068 Loop time of 7.47035 on 1 procs for 609 steps with 1804 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 = -7166.14422741 -7356.96411129 -7356.97127245 Force two-norm initial, final = 114.507 0.254127 Force max component initial, final = 32.3942 0.0296545 Final line search alpha, max atom move = 1 0.0296545 Iterations, force evaluations = 609 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2006 | 7.2006 | 7.2006 | 0.0 | 96.39 Neigh | 0.15394 | 0.15394 | 0.15394 | 0.0 | 2.06 Comm | 0.070303 | 0.070303 | 0.070303 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0455 | | | 0.61 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9996 ave 9996 max 9996 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: 301948 ave 301948 max 301948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301948 Ave neighs/atom = 167.377 Neighbor list builds = 19 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 : 609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 609 0 -7356.9713 0 -7356.9713 -87086.068 22326.994 654 0 -7408.4829 0 -7408.4829 863.88302 21056.761 Loop time of 0.374117 on 1 procs for 45 steps with 1804 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7356.97127245 -7408.47995923 -7408.48293039 Force two-norm initial, final = 2123.56 17.8422 Force max component initial, final = 1811.69 13.2841 Final line search alpha, max atom move = 0.00192268 0.0255411 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35965 | 0.35965 | 0.35965 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01143 | | | 3.06 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10013 ave 10013 max 10013 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: 301888 ave 301888 max 301888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301888 Ave neighs/atom = 167.344 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7408.4829 0 -7408.4829 863.88302 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 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: 307488 ave 307488 max 307488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307488 Ave neighs/atom = 170.448 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) = 6.125 | 6.125 | 6.125 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 -7408.4829 -7408.4829 38.506568 110.48544 4.9493901 863.88302 863.88302 -855.97184 4414.5843 -966.96342 2.2954684 4519.5925 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1804 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 | | 1.907e-06 | | |100.00 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153744 ave 153744 max 153744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307488 ave 307488 max 307488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307488 Ave neighs/atom = 170.448 Neighbor list builds = 0 Dangerous builds = 0 1804 -7408.4829303876 eV 2.2954684280715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07