LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -42.2873 0) to (42.2832 42.2873 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04295 5.04295 4.05 Created 438 atoms create_atoms CPU = 0.00018692 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04295 5.04295 4.05 Created 438 atoms create_atoms CPU = 7.51019e-05 secs 438 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 20 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 856 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2855.2162 0 -2855.2162 -3714.6564 228 0 -2864.2058 0 -2864.2058 -7513.6315 Loop time of 1.47616 on 1 procs for 228 steps with 856 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2855.21620993 -2864.20583338 -2864.20583338 Force two-norm initial, final = 8.2892 1.19566e-06 Force max component initial, final = 2.1063 8.7193e-08 Final line search alpha, max atom move = 1 8.7193e-08 Iterations, force evaluations = 228 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4485 | 1.4485 | 1.4485 | 0.0 | 98.13 Neigh | 0.0025921 | 0.0025921 | 0.0025921 | 0.0 | 0.18 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008629 | | | 0.58 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6665 ave 6665 max 6665 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: 147324 ave 147324 max 147324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147324 Ave neighs/atom = 172.107 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 : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.971 | 4.971 | 4.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228 0 -2864.2058 0 -2864.2058 -7513.6315 14483.148 1228 0 -2864.4518 0 -2864.4518 -1447.9296 14369.508 Loop time of 7.22247 on 1 procs for 1000 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2864.20583338 -2864.4518258 -2864.45182608 Force two-norm initial, final = 87.4337 0.0339328 Force max component initial, final = 64.276 0.0252469 Final line search alpha, max atom move = 0.0740201 0.00186878 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9167 | 6.9167 | 6.9167 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070347 | 0.070347 | 0.070347 | 0.0 | 0.97 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2354 | | | 3.26 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6793 ave 6793 max 6793 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: 147192 ave 147192 max 147192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147192 Ave neighs/atom = 171.953 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2864.4518 0 -2864.4518 -1447.9296 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 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: 147576 ave 147576 max 147576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147576 Ave neighs/atom = 172.402 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.11 | 5.11 | 5.11 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 -2864.4518 -2864.4518 42.143333 84.574571 4.0315609 -1447.9296 -1447.9296 -2.8056767 -4343.1617 2.1787209 2.4705484 761.72328 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 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 | | 2.146e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73788 ave 73788 max 73788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147576 ave 147576 max 147576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147576 Ave neighs/atom = 172.402 Neighbor list builds = 0 Dangerous builds = 0 856 -2812.0357633744 eV 2.47054842119917 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08