LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -33.9473 0) to (41.5733 33.9473 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75123 4.36429 4.68478 Created 842 atoms create_atoms CPU = 0.00137591 secs 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75123 4.36429 4.68478 Created 842 atoms create_atoms CPU = 0.00113106 secs 842 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 14 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1652 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.164 | 7.164 | 7.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6646.4291 0 -6646.4291 5641.4893 142 0 -6773.6093 0 -6773.6093 -18796.374 Loop time of 5.62961 on 1 procs for 142 steps with 1652 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6646.42905791 -6773.60267725 -6773.60928818 Force two-norm initial, final = 101.038 0.362313 Force max component initial, final = 20.1508 0.0591772 Final line search alpha, max atom move = 1 0.0591772 Iterations, force evaluations = 142 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5055 | 5.5055 | 5.5055 | 0.0 | 97.80 Neigh | 0.069507 | 0.069507 | 0.069507 | 0.0 | 1.23 Comm | 0.039536 | 0.039536 | 0.039536 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01505 | | | 0.27 Nlocal: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926 ave 10926 max 10926 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: 622928 ave 622928 max 622928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622928 Ave neighs/atom = 377.075 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.169 | 7.169 | 7.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142 0 -6773.6093 0 -6773.6093 -18796.374 19834.924 154 0 -6776.8552 0 -6776.8552 6160.1902 19531.512 Loop time of 0.398177 on 1 procs for 12 steps with 1652 atoms 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6773.60928818 -6776.85437775 -6776.85520518 Force two-norm initial, final = 552.157 1.2681 Force max component initial, final = 475.903 0.232665 Final line search alpha, max atom move = 0.000129246 3.00711e-05 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39202 | 0.39202 | 0.39202 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004778 | | | 1.20 Nlocal: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10884 ave 10884 max 10884 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: 623924 ave 623924 max 623924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623924 Ave neighs/atom = 377.678 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.307 | 7.307 | 7.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6776.8552 0 -6776.8552 6160.1902 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1652 atoms 157.3% 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: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10990 ave 10990 max 10990 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: 637496 ave 637496 max 637496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637496 Ave neighs/atom = 385.893 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) = 7.307 | 7.307 | 7.307 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 -6776.8552 -6776.8552 41.125031 67.894652 6.9951021 6160.1902 6160.1902 -2.4678365 18502.037 -18.998511 2.2865237 4838.8486 Loop time of 3.09944e-06 on 1 procs for 0 steps with 1652 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 1652 ave 1652 max 1652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10990 ave 10990 max 10990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318748 ave 318748 max 318748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 637496 ave 637496 max 637496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637496 Ave neighs/atom = 385.893 Neighbor list builds = 0 Dangerous builds = 0 1652 -6776.85520517583 eV 2.28652369238935 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06