LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -42.843101 0.0000000) to (21.419790 42.843101 3.5213918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0523927 4.0523927 3.5213918 Created 297 atoms create_atoms CPU = 0.000 seconds 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0523927 4.0523927 3.5213918 Created 297 atoms create_atoms CPU = 0.000 seconds 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 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 6 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:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.490 | 4.490 | 4.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2580.618 0 -2580.618 11522.501 22 0 -2598.6904 0 -2598.6904 -3926.9329 Loop time of 0.35777 on 1 procs for 22 steps with 587 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2580.61803532729 -2598.68821426071 -2598.69036527311 Force two-norm initial, final = 35.774780 0.14633748 Force max component initial, final = 12.954034 0.034817608 Final line search alpha, max atom move = 1.0000000 0.034817608 Iterations, force evaluations = 22 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006321 | | | 0.18 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561.00 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45594.0 ave 45594 max 45594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45594 Ave neighs/atom = 77.672913 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.490 | 4.490 | 4.490 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2598.6904 0 -2598.6904 -3926.9329 6463.0936 25 0 -2598.7091 0 -2598.7091 -1122.492 6453.219 Loop time of 0.0550907 on 1 procs for 3 steps with 587 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 = -2598.69036527311 -2598.7083340103 -2598.70914238066 Force two-norm initial, final = 20.257775 0.96795322 Force max component initial, final = 19.129337 0.94671362 Final line search alpha, max atom move = 0.00020977986 0.00019860145 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054604 | 0.054604 | 0.054604 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001078 | 0.0001078 | 0.0001078 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003786 | | | 0.69 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561.00 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45734.0 ave 45734 max 45734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45734 Ave neighs/atom = 77.911414 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2598.7091 0 -2598.7091 -1122.492 Loop time of 2e-06 on 1 procs for 0 steps with 587 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561.00 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45746.0 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 77.931857 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) = 4.628 | 4.628 | 4.628 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 -2598.7091 -2598.7091 21.430807 85.686202 3.5142041 -1122.492 -1122.492 -27.087747 -3105.8222 -234.56608 2.2403007 203.50934 Loop time of 2e-06 on 1 procs for 0 steps with 587 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561.00 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22873.0 ave 22873 max 22873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45746.0 ave 45746 max 45746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45746 Ave neighs/atom = 77.931857 Neighbor list builds = 0 Dangerous builds = 0 587 -2598.70914238066 eV 2.24030069787405 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00