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 -50.7504 0) to (50.7464 50.7504 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms create_atoms CPU = 0.00022006 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms create_atoms CPU = 0.000110865 secs 629 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 = 12 24 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 19 atoms, new total = 1239 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 = 12 24 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4137.4066 0 -4137.4066 -2244.3665 233 0 -4149.9411 0 -4149.9411 -5321.2864 Loop time of 2.32473 on 1 procs for 233 steps with 1239 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4137.40657386 -4149.94114096 -4149.94114096 Force two-norm initial, final = 10.2679 2.38793e-06 Force max component initial, final = 1.84856 4.21255e-07 Final line search alpha, max atom move = 1 4.21255e-07 Iterations, force evaluations = 233 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2826 | 2.2826 | 2.2826 | 0.0 | 98.19 Neigh | 0.0072711 | 0.0072711 | 0.0072711 | 0.0 | 0.31 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01318 | | | 0.57 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 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: 214064 ave 214064 max 214064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214064 Ave neighs/atom = 172.772 Neighbor list builds = 2 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 : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233 0 -4149.9411 0 -4149.9411 -5321.2864 20860.724 1233 0 -4150.16 0 -4150.16 -545.31392 20733.513 Loop time of 10.1735 on 1 procs for 1000 steps with 1239 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 = -4149.94114096 -4150.15997236 -4150.15997236 Force two-norm initial, final = 98.8711 0.00350525 Force max component initial, final = 75.4581 0.00234625 Final line search alpha, max atom move = 0.694017 0.00162833 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7814 | 9.7814 | 9.7814 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086991 | 0.086991 | 0.086991 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3051 | | | 3.00 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 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: 214326 ave 214326 max 214326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214326 Ave neighs/atom = 172.983 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 = 12 24 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) = 5.589 | 5.589 | 5.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4150.16 0 -4150.16 -545.31392 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1239 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: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 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: 214558 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 173.17 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) = 5.589 | 5.589 | 5.589 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 -4150.16 -4150.16 50.635201 101.50081 4.0341389 -545.31392 -545.31392 0.075694295 -1636.1981 0.18059544 2.458668 991.34881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1239 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: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107279 ave 107279 max 107279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214558 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 173.17 Neighbor list builds = 0 Dangerous builds = 0 1239 -4142.62757767397 eV 2.45866799921134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12