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 = 4.032 4.032 4.032 Created orthogonal box = (0 -41.1225 0) to (35.6097 41.1225 6.98363) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.39148 6.32592 6.98363 Created 629 atoms create_atoms CPU = 0.000288963 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.39148 6.32592 6.98363 Created 630 atoms create_atoms CPU = 0.000174999 secs 630 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 19 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1228 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4081.4902 0 -4081.4902 1255.484 82 0 -4109.7449 0 -4109.7449 -7172.3832 Loop time of 0.722037 on 1 procs for 82 steps with 1228 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 = -4081.49018527 -4109.7408019 -4109.74487226 Force two-norm initial, final = 30.3581 0.159929 Force max component initial, final = 7.66579 0.0298083 Final line search alpha, max atom move = 1 0.0298083 Iterations, force evaluations = 82 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68745 | 0.68745 | 0.68745 | 0.0 | 95.21 Neigh | 0.023185 | 0.023185 | 0.023185 | 0.0 | 3.21 Comm | 0.006896 | 0.006896 | 0.006896 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004508 | | | 0.62 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917 ave 6917 max 6917 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: 214328 ave 214328 max 214328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214328 Ave neighs/atom = 174.534 Neighbor list builds = 4 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -4109.7449 0 -4109.7449 -7172.3832 20453.081 86 0 -4110.0044 0 -4110.0044 -1913.5285 20316.82 Loop time of 0.0342019 on 1 procs for 4 steps with 1228 atoms 117.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4109.74487226 -4110.00098393 -4110.00438203 Force two-norm initial, final = 109.478 1.19525 Force max component initial, final = 77.5035 0.917938 Final line search alpha, max atom move = 0.000100406 9.21665e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033068 | 0.033068 | 0.033068 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008745 | | | 2.56 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 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: 214332 ave 214332 max 214332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214332 Ave neighs/atom = 174.537 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.595 | 5.595 | 5.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4110.0044 0 -4110.0044 -1913.5285 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941 ave 6941 max 6941 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: 214564 ave 214564 max 214564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214564 Ave neighs/atom = 174.726 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) = 5.595 | 5.595 | 5.595 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 -4110.0044 -4110.0044 35.487597 82.24505 6.9609637 -1913.5285 -1913.5285 -58.257075 -5754.4816 72.153296 2.5661227 1212.583 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941 ave 6941 max 6941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107282 ave 107282 max 107282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214564 ave 214564 max 214564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214564 Ave neighs/atom = 174.726 Neighbor list builds = 0 Dangerous builds = 0 1228 -4110.0043820296 eV 2.56612271017017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00