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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -62.0488 0) to (31.0226 62.0488 3.6063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03069 5.03069 3.6063 Created 594 atoms create_atoms CPU = 0.000735044 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03069 5.03069 3.6063 Created 594 atoms create_atoms CPU = 0.000560045 secs 594 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 21 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4869.3461 0 -4869.3461 15827.846 39 0 -4940.421 0 -4940.421 -1116.2317 Loop time of 1.67717 on 1 procs for 39 steps with 1180 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4869.34605935 -4940.4166927 -4940.42103436 Force two-norm initial, final = 56.4602 0.272866 Force max component initial, final = 15.6442 0.0303055 Final line search alpha, max atom move = 1 0.0303055 Iterations, force evaluations = 39 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6423 | 1.6423 | 1.6423 | 0.0 | 97.92 Neigh | 0.022652 | 0.022652 | 0.022652 | 0.0 | 1.35 Comm | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003168 | | | 0.19 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17568 ave 17568 max 17568 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: 732364 ave 732364 max 732364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732364 Ave neighs/atom = 620.647 Neighbor list builds = 1 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4940.421 0 -4940.421 -1116.2317 13883.643 42 0 -4940.4653 0 -4940.4653 -1758.7896 13888.787 Loop time of 0.137265 on 1 procs for 3 steps with 1180 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4940.42103436 -4940.46392253 -4940.46533739 Force two-norm initial, final = 29.1477 4.9427 Force max component initial, final = 21.6687 4.48046 Final line search alpha, max atom move = 0.000162231 0.000726869 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1349 | 0.1349 | 0.1349 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001712 | | | 1.25 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17544 ave 17544 max 17544 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: 730308 ave 730308 max 730308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730308 Ave neighs/atom = 618.905 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4940.4653 0 -4940.4653 -1758.7896 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1180 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17544 ave 17544 max 17544 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: 724936 ave 724936 max 724936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724936 Ave neighs/atom = 614.353 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) = 10.93 | 10.93 | 10.93 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 -4940.4653 -4940.4653 30.966771 124.09756 3.6141414 -1758.7896 -1758.7896 237.26858 -6031.6154 517.97794 2.2791288 270.57788 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1180 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17544 ave 17544 max 17544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362468 ave 362468 max 362468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 724936 ave 724936 max 724936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724936 Ave neighs/atom = 614.353 Neighbor list builds = 0 Dangerous builds = 0 1180 -4940.46533738555 eV 2.27912878070334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02