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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -42.7701 0) to (34.9188 42.7701 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9884 4.9458 5.7601 Created 1184 atoms create_atoms CPU = 0.000566006 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9884 4.9458 5.7601 Created 1184 atoms create_atoms CPU = 0.000387907 secs 1184 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 17 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 8.143 | 8.143 | 8.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9547.0234 0 -9547.0234 2973.8477 55 0 -9648.2052 0 -9648.2052 -14350.189 Loop time of 1.86451 on 1 procs for 55 steps with 2320 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9547.0233631 -9648.19786055 -9648.20522918 Force two-norm initial, final = 75.7295 0.386267 Force max component initial, final = 11.3948 0.0306134 Final line search alpha, max atom move = 1 0.0306134 Iterations, force evaluations = 55 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8255 | 1.8255 | 1.8255 | 0.0 | 97.91 Neigh | 0.022501 | 0.022501 | 0.022501 | 0.0 | 1.21 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005931 | | | 0.32 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12950 ave 12950 max 12950 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: 879856 ave 879856 max 879856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 879856 Ave neighs/atom = 379.248 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.143 | 8.143 | 8.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -9648.2052 0 -9648.2052 -14350.189 25807.813 59 0 -9648.8403 0 -9648.8403 -3486.1379 25652.508 Loop time of 0.0876391 on 1 procs for 4 steps with 2320 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9648.20522918 -9648.8334389 -9648.84028095 Force two-norm initial, final = 294.822 0.723971 Force max component initial, final = 230.466 0.416311 Final line search alpha, max atom move = 4.23077e-05 1.76131e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085766 | 0.085766 | 0.085766 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001418 | | | 1.62 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12826 ave 12826 max 12826 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: 879344 ave 879344 max 879344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 879344 Ave neighs/atom = 379.028 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 8.279 | 8.279 | 8.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9648.8403 0 -9648.8403 -3486.1379 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 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: 880128 ave 880128 max 880128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880128 Ave neighs/atom = 379.366 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) = 8.279 | 8.279 | 8.279 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 -9648.8403 -9648.8403 34.824921 85.540247 8.6113094 -3486.1379 -3486.1379 -25.931584 -10449.067 16.584568 2.2319126 1290.2019 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 440064 ave 440064 max 440064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 880128 ave 880128 max 880128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880128 Ave neighs/atom = 379.366 Neighbor list builds = 0 Dangerous builds = 0 2320 -9648.84028094741 eV 2.23191262283372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02