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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -71.675964 0.0000000) to (43.890168 71.675964 8.8671529) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0757337 5.1194531 5.9114353 Created 2356 atoms create_atoms CPU = 0.002 seconds 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0757337 5.1194531 5.9114353 Created 2356 atoms create_atoms CPU = 0.002 seconds 2356 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 41 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 4666 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16434.716 0 -16434.716 -530.07737 26 0 -16473.412 0 -16473.412 -6251.0335 Loop time of 5.28702 on 1 procs for 26 steps with 4666 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 = -16434.7157152997 -16473.398201748 -16473.4116151332 Force two-norm initial, final = 53.535669 0.35162692 Force max component initial, final = 10.870320 0.056809990 Final line search alpha, max atom move = 1.0000000 0.056809990 Iterations, force evaluations = 26 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2789 | 5.2789 | 5.2789 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036375 | 0.0036375 | 0.0036375 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004473 | | | 0.08 Nlocal: 4666.00 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757.0 ave 12757 max 12757 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: 617680.0 ave 617680 max 617680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617680 Ave neighs/atom = 132.37891 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -16473.412 0 -16473.412 -6251.0335 55789.822 29 0 -16473.815 0 -16473.815 -933.72887 55572.438 Loop time of 0.717658 on 1 procs for 3 steps with 4666 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 = -16473.4116151332 -16473.8145920642 -16473.8149479573 Force two-norm initial, final = 291.94867 0.42453249 Force max component initial, final = 210.10661 0.073853179 Final line search alpha, max atom move = 0.00025668066 1.8956683e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71544 | 0.71544 | 0.71544 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004141 | 0.0004141 | 0.0004141 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001803 | | | 0.25 Nlocal: 4666.00 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757.0 ave 12757 max 12757 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: 618932.0 ave 618932 max 618932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618932 Ave neighs/atom = 132.64724 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 10.92 | 10.92 | 10.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16473.815 0 -16473.815 -933.72887 Loop time of 2.30002e-06 on 1 procs for 0 steps with 4666 atoms 130.4% 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: 4666.00 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757.0 ave 12757 max 12757 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: 619030.0 ave 619030 max 619030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619030 Ave neighs/atom = 132.66824 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) = 10.92 | 10.92 | 10.92 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 -16473.815 -16473.815 43.801044 143.35193 8.8505742 -933.72887 -933.72887 0.13158874 -2800.5476 -0.77059461 2.2518973 1736.0059 Loop time of 2.30002e-06 on 1 procs for 0 steps with 4666 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: 4666.00 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757.0 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309515.0 ave 309515 max 309515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619030.0 ave 619030 max 619030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619030 Ave neighs/atom = 132.66824 Neighbor list builds = 0 Dangerous builds = 0 4666 -16473.8149479573 eV 2.25189734039838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06