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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1204 atoms create_atoms CPU = 0.001 seconds 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1204 atoms create_atoms CPU = 0.001 seconds 1204 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 = 9 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2366 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 = 9 42 3 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9980.8457 0 -9980.8457 -6960.5022 489 0 -10052.356 0 -10052.356 -22338.667 Loop time of 34.5009 on 1 procs for 489 steps with 2366 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 = -9980.84573851947 -10052.3458045919 -10052.3555326538 Force two-norm initial, final = 6.2798551 0.31085242 Force max component initial, final = 0.74748181 0.054661169 Final line search alpha, max atom move = 0.79285183 0.043338208 Iterations, force evaluations = 489 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.279 | 34.279 | 34.279 | 0.0 | 99.36 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.39 Comm | 0.042155 | 0.042155 | 0.042155 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04684 | | | 0.14 Nlocal: 2366.00 ave 2366 max 2366 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: 162240.0 ave 162240 max 162240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162240 Ave neighs/atom = 68.571429 Neighbor list builds = 20 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 : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press Volume 489 0 -10052.356 0 -10052.356 -22338.667 28254.937 517 0 -10066.436 0 -10066.436 3665.6671 27803.953 Loop time of 1.0415 on 1 procs for 28 steps with 2366 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 = -10052.3555326538 -10066.4345057051 -10066.435570203 Force two-norm initial, final = 1047.4476 1.2652065 Force max component initial, final = 1045.9831 0.22673362 Final line search alpha, max atom move = 0.00018169814 4.1197078e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010994 | 0.0010994 | 0.0010994 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005674 | | | 0.54 Nlocal: 2366.00 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6526.00 ave 6526 max 6526 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: 162020.0 ave 162020 max 162020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162020 Ave neighs/atom = 68.478445 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 = 9 42 3 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) = 5.310 | 5.310 | 5.310 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10066.436 0 -10066.436 3665.6671 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2366 atoms 100.0% 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: 2366.00 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389.00 ave 6389 max 6389 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: 162790.0 ave 162790 max 162790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162790 Ave neighs/atom = 68.803888 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) = 5.310 | 5.310 | 5.310 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 -10066.436 -10066.436 24.850708 125.09935 8.9436077 3665.6671 3665.6671 12.715521 10990.446 -6.1603958 2.3724688 13551.66 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2366 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2366.00 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389.00 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81395.0 ave 81395 max 81395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162790.0 ave 162790 max 162790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162790 Ave neighs/atom = 68.803888 Neighbor list builds = 0 Dangerous builds = 0 2366 -10066.435570203 eV 2.37246877894291 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35