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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -39.4059 0) to (19.7011 39.4059 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75544 4.75544 3.6584 Created 233 atoms create_atoms CPU = 0.000147104 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75544 4.75544 3.6584 Created 233 atoms create_atoms CPU = 5.60284e-05 secs 233 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 19 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 462 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1766.3177 0 -1766.3177 18413.94 183 0 -1792.6627 0 -1792.6627 -5642.9346 Loop time of 0.790523 on 1 procs for 183 steps with 462 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1766.31767613 -1792.6609219 -1792.6626896 Force two-norm initial, final = 34.2317 0.114331 Force max component initial, final = 9.58686 0.015467 Final line search alpha, max atom move = 1 0.015467 Iterations, force evaluations = 183 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77053 | 0.77053 | 0.77053 | 0.0 | 97.47 Neigh | 0.0044527 | 0.0044527 | 0.0044527 | 0.0 | 0.56 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004677 | | | 0.59 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 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: 95146 ave 95146 max 95146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95146 Ave neighs/atom = 205.944 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -1792.6627 0 -1792.6627 -5642.9346 5680.322 231 0 -1796.8403 0 -1796.8403 -11584.322 5688.591 Loop time of 0.121432 on 1 procs for 48 steps with 462 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1792.6626896 -1796.83950584 -1796.84025055 Force two-norm initial, final = 150.213 2.56657 Force max component initial, final = 129.126 1.48993 Final line search alpha, max atom move = 0.000745272 0.00111041 Iterations, force evaluations = 48 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1156 | 0.1156 | 0.1156 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004337 | | | 3.57 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5284 ave 5284 max 5284 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: 95546 ave 95546 max 95546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95546 Ave neighs/atom = 206.81 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.652 | 4.652 | 4.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1796.8403 0 -1796.8403 -11584.322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 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: 96230 ave 96230 max 96230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96230 Ave neighs/atom = 208.29 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) = 4.652 | 4.652 | 4.652 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 -1796.8403 -1796.8403 18.996053 78.81173 3.7997103 -11584.322 -11584.322 -360.60997 -33956.513 -435.84442 2.2580287 353.94791 Loop time of 1.90735e-06 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48115 ave 48115 max 48115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96230 ave 96230 max 96230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96230 Ave neighs/atom = 208.29 Neighbor list builds = 0 Dangerous builds = 0 462 -1796.84025055013 eV 2.25802872479223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01