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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -46.553 0) to (11.6373 46.553 3.68004) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65493 4.65493 3.68004 Created 162 atoms create_atoms CPU = 0.000192881 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65493 4.65493 3.68004 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 33 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 320 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1337.2263 0 -1337.2263 15935.778 40 0 -1356.4016 0 -1356.4016 4051.9721 Loop time of 0.03178 on 1 procs for 40 steps with 320 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1337.22632055 -1356.40041984 -1356.40163334 Force two-norm initial, final = 35.9333 0.121489 Force max component initial, final = 10.2561 0.0342054 Final line search alpha, max atom move = 1 0.0342054 Iterations, force evaluations = 40 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030064 | 0.030064 | 0.030064 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005908 | | | 1.86 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2472 ave 2472 max 2472 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: 17416 ave 17416 max 17416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17416 Ave neighs/atom = 54.425 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1356.4016 0 -1356.4016 4051.9721 3987.343 44 0 -1356.4222 0 -1356.4222 37.426172 3998.3091 Loop time of 0.00284219 on 1 procs for 4 steps with 320 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1356.40163334 -1356.42215506 -1356.42224623 Force two-norm initial, final = 15.5033 0.583158 Force max component initial, final = 13.9145 0.571198 Final line search alpha, max atom move = 0.00107185 0.000612237 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002704 | | | 9.51 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2544 ave 2544 max 2544 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: 17448 ave 17448 max 17448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17448 Ave neighs/atom = 54.525 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1356.4222 0 -1356.4222 37.426172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2544 ave 2544 max 2544 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: 17440 ave 17440 max 17440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17440 Ave neighs/atom = 54.5 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) = 4.566 | 4.566 | 4.566 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 -1356.4222 -1356.4222 11.633245 93.105945 3.6914592 37.426172 37.426172 -228.80642 344.46744 -3.3825065 2.3385866 168.10413 Loop time of 9.53674e-07 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2544 ave 2544 max 2544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17440 ave 17440 max 17440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17440 Ave neighs/atom = 54.5 Neighbor list builds = 0 Dangerous builds = 0 320 -1356.42224622873 eV 2.33858664891259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00