LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -35.8851 0) to (31.0743 35.8851 6.09418) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57744 5.52024 6.09418 Created 630 atoms create_atoms CPU = 0.000683069 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57744 5.52024 6.09418 Created 627 atoms create_atoms CPU = 0.000564098 secs 627 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 ghost atom cutoff = 8 binsize = 4, bins = 8 18 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1232 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5273.3818 0 -5273.3818 3389.0283 107 0 -5322.576 0 -5322.576 -17393.974 Loop time of 1.12912 on 1 procs for 107 steps with 1232 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 = -5273.38176472 -5322.57138089 -5322.57604248 Force two-norm initial, final = 71.9966 0.240823 Force max component initial, final = 15.8461 0.050738 Final line search alpha, max atom move = 0.858545 0.0435609 Iterations, force evaluations = 107 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 96.37 Neigh | 0.026176 | 0.026176 | 0.026176 | 0.0 | 2.32 Comm | 0.0093894 | 0.0093894 | 0.0093894 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005376 | | | 0.48 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723 ave 6723 max 6723 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: 243336 ave 243336 max 243336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243336 Ave neighs/atom = 197.513 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -5322.576 0 -5322.576 -17393.974 13591.283 111 0 -5322.9414 0 -5322.9414 -4591.4694 13511.922 Loop time of 0.0378871 on 1 procs for 4 steps with 1232 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 = -5322.57604248 -5322.94016236 -5322.94135296 Force two-norm initial, final = 178.181 1.47232 Force max component initial, final = 134.873 1.25441 Final line search alpha, max atom move = 0.00011552 0.000144909 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036818 | 0.036818 | 0.036818 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008376 | | | 2.21 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6439 ave 6439 max 6439 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: 243362 ave 243362 max 243362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243362 Ave neighs/atom = 197.534 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 ghost atom cutoff = 8 binsize = 4, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5322.9414 0 -5322.9414 -4591.4694 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1232 atoms 314.6% 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452 ave 6452 max 6452 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: 243632 ave 243632 max 243632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243632 Ave neighs/atom = 197.753 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) = 5.606 | 5.606 | 5.606 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 -5322.9414 -5322.9414 30.992543 71.770121 6.0745799 -4591.4694 -4591.4694 148.34972 -13851.663 -71.095178 2.1784338 789.36493 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452 ave 6452 max 6452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121816 ave 121816 max 121816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243632 ave 243632 max 243632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243632 Ave neighs/atom = 197.753 Neighbor list builds = 0 Dangerous builds = 0 1232 -5322.94135295579 eV 2.17843382474072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01