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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -41.7011 0) to (20.8491 41.7011 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.54042 3.54042 2.86385 Created 213 atoms create_atoms CPU = 0.000412941 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.54042 3.54042 2.86385 Created 213 atoms create_atoms CPU = 0.000205994 secs 213 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 = 4 14 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 4 atoms, new total = 422 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 = 4 14 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) = 5.358 | 5.358 | 5.358 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1706.6675 0 -1706.6675 26751.044 56 0 -1752.2798 0 -1752.2798 -331.49057 Loop time of 1.00095 on 1 procs for 56 steps with 422 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1706.66754505 -1752.27817655 -1752.27977026 Force two-norm initial, final = 64.0148 0.178498 Force max component initial, final = 22.2324 0.0547471 Final line search alpha, max atom move = 1 0.0547471 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98331 | 0.98331 | 0.98331 | 0.0 | 98.24 Neigh | 0.0062439 | 0.0062439 | 0.0062439 | 0.0 | 0.62 Comm | 0.0090897 | 0.0090897 | 0.0090897 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002305 | | | 0.23 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 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: 255052 ave 255052 max 255052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255052 Ave neighs/atom = 604.389 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.358 | 5.358 | 5.358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -1752.2798 0 -1752.2798 -331.49057 4979.8449 89 0 -1753.2424 0 -1753.2424 8977.7674 4951.1002 Loop time of 0.358728 on 1 procs for 33 steps with 422 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1752.27977026 -1753.24087162 -1753.24241143 Force two-norm initial, final = 54.2325 2.80749 Force max component initial, final = 50.7685 2.57289 Final line search alpha, max atom move = 0.000206636 0.000531651 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34767 | 0.34767 | 0.34767 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029204 | 0.0029204 | 0.0029204 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008137 | | | 2.27 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 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: 254778 ave 254778 max 254778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254778 Ave neighs/atom = 603.739 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 = 4 14 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) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1753.2424 0 -1753.2424 8977.7674 Loop time of 1.90735e-06 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10504 ave 10504 max 10504 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: 256560 ave 256560 max 256560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256560 Ave neighs/atom = 607.962 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) = 5.495 | 5.495 | 5.495 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 -1753.2424 -1753.2424 21.318102 83.402255 2.7846805 8977.7674 8977.7674 -111.46136 26235.193 809.5704 2.3382787 381.39408 Loop time of 1.90735e-06 on 1 procs for 0 steps with 422 atoms 104.9% 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10504 ave 10504 max 10504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256560 ave 256560 max 256560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256560 Ave neighs/atom = 607.962 Neighbor list builds = 0 Dangerous builds = 0 422 -1753.24241142945 eV 2.33827870370974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01