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 -80.4246 0) to (80.4205 80.4246 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71516 5.71516 4.05153 Created 1578 atoms create_atoms CPU = 0.000370979 secs 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71516 5.71516 4.05153 Created 1578 atoms create_atoms CPU = 0.000262976 secs 1578 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 = 21 41 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 36 atoms, new total = 3120 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 = 21 41 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) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10416.899 0 -10416.899 3113.055 386 0 -10466.406 0 -10466.406 -5587.4349 Loop time of 6.89017 on 1 procs for 386 steps with 3120 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 = -10416.8990315 -10466.406068 -10466.406068 Force two-norm initial, final = 63.5955 3.11171e-05 Force max component initial, final = 18.2888 5.42372e-06 Final line search alpha, max atom move = 1 5.42372e-06 Iterations, force evaluations = 386 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7306 | 6.7306 | 6.7306 | 0.0 | 97.68 Neigh | 0.036953 | 0.036953 | 0.036953 | 0.0 | 0.54 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04875 | | | 0.71 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17360 ave 17360 max 17360 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: 415920 ave 415920 max 415920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415920 Ave neighs/atom = 133.308 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -10466.406 0 -10466.406 -5587.4349 52408.784 1386 0 -10466.649 0 -10466.649 -2549.0473 52244.513 Loop time of 18.6971 on 1 procs for 1000 steps with 3120 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10466.406068 -10466.649102 -10466.6491021 Force two-norm initial, final = 162.699 0.0247878 Force max component initial, final = 147.627 0.0216171 Final line search alpha, max atom move = 0.0759683 0.00164222 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.861 | 17.861 | 17.861 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6517 | | | 3.49 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17365 ave 17365 max 17365 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: 416112 ave 416112 max 416112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416112 Ave neighs/atom = 133.369 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 = 21 41 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) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10466.649 0 -10466.649 -2549.0473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17365 ave 17365 max 17365 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: 416184 ave 416184 max 416184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416184 Ave neighs/atom = 133.392 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) = 10.03 | 10.03 | 10.03 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 -10466.649 -10466.649 80.442842 160.8491 4.0377054 -2549.0473 -2549.0473 0.1855533 -7647.9882 0.66066774 2.5824135 574.84957 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17365 ave 17365 max 17365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208092 ave 208092 max 208092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416184 ave 416184 max 416184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416184 Ave neighs/atom = 133.392 Neighbor list builds = 0 Dangerous builds = 0 3120 -10466.6491020388 eV 2.58241352330807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25