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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -45.645975 0.0000000) to (26.351683 45.645975 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6467892 5.4336254 6.0992294 Created 676 atoms create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6467892 5.4336254 6.0992294 Created 676 atoms create_atoms CPU = 0.000 seconds 676 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 = 8 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1332 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 = 8 27 2 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5849.3827 0 -5849.3827 9841.3822 38 0 -5897.6971 0 -5897.6971 -4565.2611 Loop time of 2.79121 on 1 procs for 38 steps with 1332 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 = -5849.38272192829 -5897.6914917871 -5897.69705020766 Force two-norm initial, final = 70.047707 0.24635491 Force max component initial, final = 17.724756 0.031201240 Final line search alpha, max atom move = 1.0000000 0.031201240 Iterations, force evaluations = 38 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7857 | 2.7857 | 2.7857 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002359 | | | 0.08 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6448.00 ave 6448 max 6448 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: 176696.0 ave 176696 max 176696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176696 Ave neighs/atom = 132.65465 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -5897.6971 0 -5897.6971 -4565.2611 14672.895 40 0 -5897.7472 0 -5897.7472 -426.05711 14639.595 Loop time of 0.153603 on 1 procs for 2 steps with 1332 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 = -5897.69705020767 -5897.74572727361 -5897.74719632397 Force two-norm initial, final = 62.429585 1.7989584 Force max component initial, final = 46.578269 1.5650474 Final line search alpha, max atom move = 0.00010810638 0.00016919161 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15303 | 0.15303 | 0.15303 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004332 | | | 0.28 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6482.00 ave 6482 max 6482 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: 177560.0 ave 177560 max 177560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177560 Ave neighs/atom = 133.30330 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 = 8 27 2 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) = 5.232 | 5.232 | 5.232 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5897.7472 0 -5897.7472 -426.05711 Loop time of 1.67e-05 on 1 procs for 0 steps with 1332 atoms 101.8% 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 | | 1.67e-05 | | |100.00 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6489.00 ave 6489 max 6489 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: 177736.0 ave 177736 max 177736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177736 Ave neighs/atom = 133.43544 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) = 5.232 | 5.232 | 5.232 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 -5897.7472 -5897.7472 26.318787 91.29195 6.0929934 -426.05711 -426.05711 -92.549051 -1356.728 171.10572 2.2607089 826.17246 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1332 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6489.00 ave 6489 max 6489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88868.0 ave 88868 max 88868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177736.0 ave 177736 max 177736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177736 Ave neighs/atom = 133.43544 Neighbor list builds = 0 Dangerous builds = 0 1332 -5897.74719632397 eV 2.26070885536891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03