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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -67.975 0) to (39.2434 67.975 5.87185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27151 5.41068 5.87185 Created 806 atoms create_atoms CPU = 0.000579119 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27151 5.41068 5.87185 Created 806 atoms create_atoms CPU = 0.000460863 secs 806 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1604 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 24.09 | 24.09 | 24.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -36279.658 0 -36279.658 4482005.2 364 0 -58401.295 0 -58401.295 -277021.61 Loop time of 10.7728 on 1 procs for 364 steps with 1604 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 = -36279.657799 -58401.2374444 -58401.2946489 Force two-norm initial, final = 66203.4 3.97802 Force max component initial, final = 17762.4 0.924722 Final line search alpha, max atom move = 0.0511235 0.047275 Iterations, force evaluations = 364 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9406 | 9.9406 | 9.9406 | 0.0 | 92.27 Neigh | 0.66449 | 0.66449 | 0.66449 | 0.0 | 6.17 Comm | 0.13436 | 0.13436 | 0.13436 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03337 | | | 0.31 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32516 ave 32516 max 32516 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: 2.97218e+06 ave 2.97218e+06 max 2.97218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972184 Ave neighs/atom = 1852.98 Neighbor list builds = 13 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 24.47 | 24.47 | 24.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -58401.295 0 -58401.295 -277021.61 31327.204 376 0 -58481.798 0 -58481.798 -288278.36 31315.029 Loop time of 0.243654 on 1 procs for 12 steps with 1604 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58401.2946489 -58481.7905019 -58481.797764 Force two-norm initial, final = 11462 126.642 Force max component initial, final = 8880 96.2142 Final line search alpha, max atom move = 0.000116448 0.0112039 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23417 | 0.23417 | 0.23417 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006838 | | | 2.81 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32482 ave 32482 max 32482 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: 2.97258e+06 ave 2.97258e+06 max 2.97258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2972584 Ave neighs/atom = 1853.23 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 22.98 | 22.98 | 22.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -58481.798 0 -58481.798 -288278.36 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1604 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: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32682 ave 32682 max 32682 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: 2.97114e+06 ave 2.97114e+06 max 2.97114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971138 Ave neighs/atom = 1852.33 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) = 22.98 | 22.98 | 22.98 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 -58481.798 -58481.798 38.840148 135.95004 5.9305178 -288278.36 -288278.36 -3754.2522 -856109.04 -4971.8031 2.815858 11321.194 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1604 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 | | 1.192e-06 | | |100.00 Nlocal: 1604 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32682 ave 32682 max 32682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.48557e+06 ave 1.48557e+06 max 1.48557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.97114e+06 ave 2.97114e+06 max 2.97114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2971138 Ave neighs/atom = 1852.33 Neighbor list builds = 0 Dangerous builds = 0 1604 -58481.7977639508 eV 2.81585804386742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11