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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -40.7811 0) to (28.8341 40.7811 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59467 6.0862 4.98177 Created 538 atoms create_atoms CPU = 0.00121498 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59467 6.0862 4.98177 Created 538 atoms create_atoms CPU = 0.000968933 secs 538 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 14 1 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1058 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.087 | 7.087 | 7.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4410.5315 0 -4410.5315 6427.8273 86 0 -4474.1339 0 -4474.1339 -20588.796 Loop time of 3.70144 on 1 procs for 86 steps with 1058 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4410.53154051 -4474.12969266 -4474.13389515 Force two-norm initial, final = 47.3895 0.288607 Force max component initial, final = 16.1376 0.038821 Final line search alpha, max atom move = 1 0.038821 Iterations, force evaluations = 86 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6513 | 3.6513 | 3.6513 | 0.0 | 98.65 Neigh | 0.025556 | 0.025556 | 0.025556 | 0.0 | 0.69 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006477 | | | 0.17 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12494 ave 12494 max 12494 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: 652664 ave 652664 max 652664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652664 Ave neighs/atom = 616.885 Neighbor list builds = 1 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.088 | 7.088 | 7.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -4474.1339 0 -4474.1339 -20588.796 11715.964 99 0 -4476.0152 0 -4476.0152 3424.679 11560.293 Loop time of 0.42477 on 1 procs for 13 steps with 1058 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4474.13389515 -4476.01516992 -4476.0151889 Force two-norm initial, final = 330.512 0.530581 Force max component initial, final = 299.752 0.205371 Final line search alpha, max atom move = 0.00142489 0.000292631 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41808 | 0.41808 | 0.41808 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004966 | | | 1.17 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 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: 652252 ave 652252 max 652252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652252 Ave neighs/atom = 616.495 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.226 | 7.226 | 7.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4476.0152 0 -4476.0152 3424.679 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1058 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 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: 656824 ave 656824 max 656824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656824 Ave neighs/atom = 620.817 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) = 7.226 | 7.226 | 7.226 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 -4476.0152 -4476.0152 28.500251 81.562115 4.9731512 3424.679 3424.679 28.133453 10227.784 18.119862 2.2936902 1015.2737 Loop time of 3.09944e-06 on 1 procs for 0 steps with 1058 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328412 ave 328412 max 328412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656824 ave 656824 max 656824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656824 Ave neighs/atom = 620.817 Neighbor list builds = 0 Dangerous builds = 0 1058 -4476.01518889595 eV 2.29369024084264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04