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 -41.9368 0) to (19.7676 41.9368 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.814 5.75557 4.79435 Created 206 atoms create_atoms CPU = 0.000267029 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.814 5.75557 4.79435 Created 206 atoms create_atoms CPU = 0.000144958 secs 206 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 = 2 9 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 5 atoms, new total = 407 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 = 2 9 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3649.9909 0 3649.9909 15141740 157 0 -14794.461 0 -14794.461 -194846.96 Loop time of 1.34468 on 1 procs for 157 steps with 407 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3649.99091033 -14794.4477975 -14794.4607239 Force two-norm initial, final = 94896.2 2.29643 Force max component initial, final = 32088.1 0.840001 Final line search alpha, max atom move = 0.186241 0.156443 Iterations, force evaluations = 157 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 89.39 Neigh | 0.10396 | 0.10396 | 0.10396 | 0.0 | 7.73 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00623 | | | 0.46 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18243 ave 18243 max 18243 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: 749966 ave 749966 max 749966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749966 Ave neighs/atom = 1842.67 Neighbor list builds = 7 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -14794.461 0 -14794.461 -194846.96 7948.9398 175 0 -14827.202 0 -14827.202 -234513.59 7951.3227 Loop time of 0.104399 on 1 procs for 18 steps with 407 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14794.4607239 -14827.1989099 -14827.202258 Force two-norm initial, final = 3328.54 25.8701 Force max component initial, final = 2588.94 10.2516 Final line search alpha, max atom move = 4.42343e-05 0.000453474 Iterations, force evaluations = 18 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096665 | 0.096665 | 0.096665 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005522 | | | 5.29 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18283 ave 18283 max 18283 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: 750364 ave 750364 max 750364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750364 Ave neighs/atom = 1843.65 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 = 2 9 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) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14827.202 0 -14827.202 -234513.59 Loop time of 2.14577e-06 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 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: 753090 ave 753090 max 753090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753090 Ave neighs/atom = 1850.34 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) = 10.82 | 10.82 | 10.82 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 -14827.202 -14827.202 19.502307 83.873635 4.8610257 -234513.59 -234513.59 -1909.2638 -699537.08 -2094.4145 2.7812955 3598.6913 Loop time of 9.53674e-07 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376545 ave 376545 max 376545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753090 ave 753090 max 753090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753090 Ave neighs/atom = 1850.34 Neighbor list builds = 0 Dangerous builds = 0 407 -14827.2022579856 eV 2.78129551137011 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01