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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -45.6384 0) to (22.3561 45.6384 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96164 5.47611 6.66531 Created 612 atoms create_atoms CPU = 0.000319958 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96164 5.47611 6.66531 Created 612 atoms create_atoms CPU = 0.000200033 secs 612 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.757 | 6.757 | 6.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4188.6646 0 -4188.6646 -5052.9561 72 0 -4198.0907 0 -4198.0907 -11845.935 Loop time of 1.92609 on 1 procs for 72 steps with 1176 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4188.66464515 -4198.08748829 -4198.0906749 Force two-norm initial, final = 5.29039 0.10875 Force max component initial, final = 0.782788 0.0143168 Final line search alpha, max atom move = 1 0.0143168 Iterations, force evaluations = 72 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 98.62 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 0.69 Comm | 0.0091622 | 0.0091622 | 0.0091622 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004164 | | | 0.22 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 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: 497736 ave 497736 max 497736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497736 Ave neighs/atom = 423.245 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.757 | 6.757 | 6.757 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -4198.0907 0 -4198.0907 -11845.935 20401.822 79 0 -4198.8481 0 -4198.8481 -1976.6115 20184.075 Loop time of 0.156995 on 1 procs for 7 steps with 1176 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4198.0906749 -4198.84677074 -4198.8480821 Force two-norm initial, final = 197.665 0.208601 Force max component initial, final = 144.163 0.0307501 Final line search alpha, max atom move = 0.000281733 8.66331e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15451 | 0.15451 | 0.15451 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001805 | | | 1.15 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9429 ave 9429 max 9429 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: 498432 ave 498432 max 498432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498432 Ave neighs/atom = 423.837 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 4 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.897 | 6.897 | 6.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4198.8481 0 -4198.8481 -1976.6115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712 ave 9712 max 9712 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: 498936 ave 498936 max 498936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498936 Ave neighs/atom = 424.265 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) = 6.897 | 6.897 | 6.897 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 -4198.8481 -4198.8481 22.217298 91.276742 9.9530798 -1976.6115 -1976.6115 0.77071744 -5929.9344 -0.67087295 2.5666269 978.05684 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249468 ave 249468 max 249468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498936 ave 498936 max 498936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498936 Ave neighs/atom = 424.265 Neighbor list builds = 0 Dangerous builds = 0 1176 -4198.84808209954 eV 2.5666268505684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02