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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -43.9797 0) to (21.9881 43.9797 3.61481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1599 4.1599 3.61481 Created 297 atoms create_atoms CPU = 0.00022006 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1599 4.1599 3.61481 Created 297 atoms create_atoms CPU = 7.89165e-05 secs 297 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 16 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.384 | 5.384 | 5.384 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2060.4012 0 -2060.4012 4326.2727 20 0 -2069.9138 0 -2069.9138 -6869.4342 Loop time of 0.275244 on 1 procs for 20 steps with 587 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2060.40117045 -2069.91225312 -2069.91378138 Force two-norm initial, final = 16.0717 0.101925 Force max component initial, final = 5.52542 0.0197108 Final line search alpha, max atom move = 1 0.0197108 Iterations, force evaluations = 20 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019562 | 0.0019562 | 0.0019562 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007122 | | | 0.26 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 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: 267618 ave 267618 max 267618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267618 Ave neighs/atom = 455.908 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -2069.9138 0 -2069.9138 -6869.4342 6991.2527 23 0 -2069.9646 0 -2069.9646 -1429.0969 6962.7698 Loop time of 0.037652 on 1 procs for 3 steps with 587 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2069.91378138 -2069.96351988 -2069.964635 Force two-norm initial, final = 35.488 2.27481 Force max component initial, final = 27.5808 2.23721 Final line search alpha, max atom move = 0.000220702 0.000493758 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036771 | 0.036771 | 0.036771 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006392 | | | 1.70 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9759 ave 9759 max 9759 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: 269596 ave 269596 max 269596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269596 Ave neighs/atom = 459.278 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2069.9646 0 -2069.9646 -1429.0969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 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: 270022 ave 270022 max 270022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270022 Ave neighs/atom = 460.003 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) = 5.522 | 5.522 | 5.522 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 -2069.9646 -2069.9646 21.933594 87.959432 3.6090245 -1429.0969 -1429.0969 -90.600057 -4710.663 513.97238 2.2358807 218.83658 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9773 ave 9773 max 9773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135011 ave 135011 max 135011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270022 ave 270022 max 270022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270022 Ave neighs/atom = 460.003 Neighbor list builds = 0 Dangerous builds = 0 587 -2069.96463500318 eV 2.23588071692937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00