LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -75.1237 0) to (26.5588 75.1237 5.72782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79411 6.98788 5.72782 Created 690 atoms create_atoms CPU = 0.000746012 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79411 6.98788 5.72782 Created 690 atoms create_atoms CPU = 0.000720024 secs 690 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 36 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.14 | 5.14 | 5.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4882.8614 0 -4882.8614 605.02069 69 0 -4893.9404 0 -4893.9404 -1200.8138 Loop time of 0.559023 on 1 procs for 69 steps with 1368 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4882.86138942 -4893.9360185 -4893.94037651 Force two-norm initial, final = 12.1638 0.14648 Force max component initial, final = 2.86442 0.0216615 Final line search alpha, max atom move = 1 0.0216615 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54247 | 0.54247 | 0.54247 | 0.0 | 97.04 Neigh | 0.0057449 | 0.0057449 | 0.0057449 | 0.0 | 1.03 Comm | 0.0068114 | 0.0068114 | 0.0068114 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004 | | | 0.72 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8608 ave 8608 max 8608 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: 191544 ave 191544 max 191544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191544 Ave neighs/atom = 140.018 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.14 | 5.14 | 5.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4893.9404 0 -4893.9404 -1200.8138 22856.255 71 0 -4893.9647 0 -4893.9647 109.00107 22816.948 Loop time of 0.0273652 on 1 procs for 2 steps with 1368 atoms 109.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4893.94037651 -4893.96452003 -4893.96472849 Force two-norm initial, final = 29.9048 0.150899 Force max component initial, final = 22.8881 0.0208958 Final line search alpha, max atom move = 0.000848346 1.77269e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026288 | 0.026288 | 0.026288 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000807 | | | 2.95 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 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: 191320 ave 191320 max 191320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191320 Ave neighs/atom = 139.854 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4893.9647 0 -4893.9647 109.00107 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 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: 191352 ave 191352 max 191352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191352 Ave neighs/atom = 139.877 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) = 5.277 | 5.277 | 5.277 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 -4893.9647 -4893.9647 26.542021 150.24742 5.7215875 109.00107 109.00107 -0.56098219 328.59213 -1.0279465 2.6671717 542.76772 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1368 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95676 ave 95676 max 95676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191352 ave 191352 max 191352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191352 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 1368 -4893.9634238671 eV 2.66717173463859 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00