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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -43.636680 0.0000000) to (53.439378 43.636680 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3444 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.684 | 5.684 | 5.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14449.274 0 -14449.274 -3288.6587 307 0 -14590.552 0 -14590.552 -23975.97 Loop time of 46.7125 on 1 procs for 307 steps with 3444 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14449.2744590991 -14590.5389989237 -14590.5519263772 Force two-norm initial, final = 55.623250 0.34095931 Force max component initial, final = 8.6645840 0.065360789 Final line search alpha, max atom move = 0.79689091 0.052085418 Iterations, force evaluations = 307 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.539 | 46.539 | 46.539 | 0.0 | 99.63 Neigh | 0.10627 | 0.10627 | 0.10627 | 0.0 | 0.23 Comm | 0.029626 | 0.029626 | 0.029626 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03747 | | | 0.08 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717.00 ave 8717 max 8717 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: 306070.0 ave 306070 max 306070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306070 Ave neighs/atom = 88.870499 Neighbor list builds = 11 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.069 | 6.069 | 6.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -14590.552 0 -14590.552 -23975.97 41253.239 327 0 -14600.339 0 -14600.339 2302.4067 40592.339 Loop time of 1.88687 on 1 procs for 20 steps with 3444 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 = -14590.5519263772 -14600.3247399727 -14600.3390178217 Force two-norm initial, final = 1102.2541 1.5265243 Force max component initial, final = 1037.3865 0.26962061 Final line search alpha, max atom move = 4.6577051e-05 1.2558133e-05 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8717 | 1.8717 | 1.8717 | 0.0 | 99.20 Neigh | 0.008131 | 0.008131 | 0.008131 | 0.0 | 0.43 Comm | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005826 | | | 0.31 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8746.00 ave 8746 max 8746 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: 310328.0 ave 310328 max 310328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310328 Ave neighs/atom = 90.106852 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.207 | 6.207 | 6.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14600.339 0 -14600.339 2302.4067 Loop time of 2.09999e-06 on 1 procs for 0 steps with 3444 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743.00 ave 8743 max 8743 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: 310374.0 ave 310374 max 310374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310374 Ave neighs/atom = 90.120209 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) = 6.207 | 6.207 | 6.207 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 -14600.339 -14600.339 52.387618 87.273361 8.8783798 2302.4067 2302.4067 10.432458 6889.8264 6.9613705 2.3511295 9888.9528 Loop time of 2.29999e-06 on 1 procs for 0 steps with 3444 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743.00 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155187.0 ave 155187 max 155187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310374.0 ave 310374 max 310374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310374 Ave neighs/atom = 90.120209 Neighbor list builds = 0 Dangerous builds = 0 3444 -14600.3390178217 eV 2.3511295184407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49