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 -55.458454 0.0000000) to (33.959072 55.458454 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504086 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504086 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 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 = 10 32 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 22 atoms, new total = 2962 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 = 10 32 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) = 6.497 | 6.497 | 6.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13048.842 0 -13048.842 9721.7966 29 0 -13138.453 0 -13138.453 -1815.3971 Loop time of 3.68282 on 1 procs for 29 steps with 2962 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 = -13048.8421865776 -13138.4431825738 -13138.4531969598 Force two-norm initial, final = 94.039470 0.32151964 Force max component initial, final = 16.360012 0.066474867 Final line search alpha, max atom move = 1.0000000 0.066474867 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.664 | 3.664 | 3.664 | 0.0 | 99.49 Neigh | 0.013058 | 0.013058 | 0.013058 | 0.0 | 0.35 Comm | 0.0027402 | 0.0027402 | 0.0027402 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003048 | | | 0.08 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210.00 ave 9210 max 9210 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: 396144.0 ave 396144 max 396144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396144 Ave neighs/atom = 133.74207 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.497 | 6.497 | 6.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -13138.453 0 -13138.453 -1815.3971 32489.538 31 0 -13138.488 0 -13138.488 -1058.8626 32476.131 Loop time of 0.249013 on 1 procs for 2 steps with 2962 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 = -13138.4531969598 -13138.4847411566 -13138.4884531438 Force two-norm initial, final = 57.311118 4.1087382 Force max component initial, final = 55.373278 4.0685187 Final line search alpha, max atom move = 4.5061258e-05 0.00018333257 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24821 | 0.24821 | 0.24821 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001739 | 0.0001739 | 0.0001739 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006248 | | | 0.25 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210.00 ave 9210 max 9210 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: 396116.0 ave 396116 max 396116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396116 Ave neighs/atom = 133.73261 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 = 10 32 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) = 6.635 | 6.635 | 6.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13138.488 0 -13138.488 -1058.8626 Loop time of 1.90013e-06 on 1 procs for 0 steps with 2962 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210.00 ave 9210 max 9210 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: 396146.0 ave 396146 max 396146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396146 Ave neighs/atom = 133.74274 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) = 6.635 | 6.635 | 6.635 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 -13138.488 -13138.488 33.98023 110.91691 8.6166852 -1058.8626 -1058.8626 -22.889967 -2953.1893 -200.50843 2.2350223 1117.6211 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2962 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210.00 ave 9210 max 9210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198073.0 ave 198073 max 198073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396146.0 ave 396146 max 396146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396146 Ave neighs/atom = 133.74274 Neighbor list builds = 0 Dangerous builds = 0 2962 -13138.4884531438 eV 2.23502230258084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04