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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -68.6679 0) to (68.6639 68.6679 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68253 5.68253 4.03208 Created 1161 atoms create_atoms CPU = 0.000319958 secs 1161 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68253 5.68253 4.03208 Created 1161 atoms create_atoms CPU = 0.000200987 secs 1161 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2291 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7660.4179 0 -7660.4179 -823.2187 348 0 -7681.261 0 -7681.261 -6773.6348 Loop time of 3.9587 on 1 procs for 348 steps with 2291 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 = -7660.41786014 -7681.26097984 -7681.26097984 Force two-norm initial, final = 18.7575 3.74105e-06 Force max component initial, final = 4.66805 9.42323e-07 Final line search alpha, max atom move = 1 9.42323e-07 Iterations, force evaluations = 348 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8728 | 3.8728 | 3.8728 | 0.0 | 97.83 Neigh | 0.0053959 | 0.0053959 | 0.0053959 | 0.0 | 0.14 Comm | 0.048747 | 0.048747 | 0.048747 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03178 | | | 0.80 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13219 ave 13219 max 13219 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: 255334 ave 255334 max 255334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255334 Ave neighs/atom = 111.451 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -7681.261 0 -7681.261 -6773.6348 38022.604 1348 0 -7681.6711 0 -7681.6711 -1912.8562 37789.011 Loop time of 12.2563 on 1 procs for 1000 steps with 2291 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 = -7681.26097984 -7681.67113261 -7681.67113261 Force two-norm initial, final = 187.209 0.00613371 Force max component initial, final = 139.671 0.00436965 Final line search alpha, max atom move = 0.309136 0.00135082 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.627 | 11.627 | 11.627 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 1.10 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4948 | | | 4.04 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13219 ave 13219 max 13219 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: 250856 ave 250856 max 250856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250856 Ave neighs/atom = 109.496 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.812 | 5.812 | 5.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7681.6711 0 -7681.6711 -1912.8562 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2291 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: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13229 ave 13229 max 13229 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: 267874 ave 267874 max 267874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267874 Ave neighs/atom = 116.924 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) = 5.812 | 5.812 | 5.812 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 -7681.6711 -7681.6711 68.436772 137.33586 4.020611 -1912.8562 -1912.8562 -0.076617767 -5738.3074 -0.18473701 2.5039069 799.62004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2291 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: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13229 ave 13229 max 13229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133937 ave 133937 max 133937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267874 ave 267874 max 267874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267874 Ave neighs/atom = 116.924 Neighbor list builds = 0 Dangerous builds = 0 2291 -7681.67113261328 eV 2.50390694011437 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16