LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -71.4048 0) to (43.7241 71.4048 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05653 5.10008 5.88907 Created 2358 atoms create_atoms CPU = 0.00242591 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05653 5.10008 5.88907 Created 2358 atoms create_atoms CPU = 0.00158215 secs 2358 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 24 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 20.76 | 20.76 | 20.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19414.479 0 -19414.479 1997.6316 64 0 -19526.489 0 -19526.489 -6955.0633 Loop time of 10.0868 on 1 procs for 64 steps with 4668 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19414.4790971 -19526.4724129 -19526.489182 Force two-norm initial, final = 76.9854 0.5439 Force max component initial, final = 9.82073 0.045533 Final line search alpha, max atom move = 1 0.045533 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01624 | | | 0.16 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26808 ave 26808 max 26808 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: 2.89572e+06 ave 2.89572e+06 max 2.89572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2895720 Ave neighs/atom = 620.334 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.76 | 20.76 | 20.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -19526.489 0 -19526.489 -6955.0633 55158.919 67 0 -19526.89 0 -19526.89 -1133.3688 54969.842 Loop time of 0.584904 on 1 procs for 3 steps with 4668 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 = -19526.489182 -19526.8882545 -19526.8895178 Force two-norm initial, final = 328.907 0.594808 Force max component initial, final = 233.731 0.0882301 Final line search alpha, max atom move = 0.000101117 8.92156e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57947 | 0.57947 | 0.57947 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004033 | | | 0.69 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26998 ave 26998 max 26998 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: 2.87274e+06 ave 2.87274e+06 max 2.87274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2872740 Ave neighs/atom = 615.411 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19526.89 0 -19526.89 -1133.3688 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27020 ave 27020 max 27020 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: 2.87935e+06 ave 2.87935e+06 max 2.87935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2879352 Ave neighs/atom = 616.828 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) = 20.27 | 20.27 | 20.27 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 -19526.89 -19526.89 43.640363 142.80951 8.8202115 -1133.3688 -1133.3688 -1.8585397 -3395.6801 -2.5676983 2.2632772 1726.5732 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 atoms 314.6% 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27020 ave 27020 max 27020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.43968e+06 ave 1.43968e+06 max 1.43968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.87935e+06 ave 2.87935e+06 max 2.87935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2879352 Ave neighs/atom = 616.828 Neighbor list builds = 0 Dangerous builds = 0 4668 -19526.8895178329 eV 2.26327715457715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11