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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -38.8378 0) to (19.4171 38.8378 3.60566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68688 4.68688 3.60566 Created 233 atoms create_atoms CPU = 0.000144958 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68688 4.68688 3.60566 Created 233 atoms create_atoms CPU = 5.38826e-05 secs 233 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 460 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1852.8655 0 -1852.8655 124261.29 27 0 -1915.2892 0 -1915.2892 -622.77839 Loop time of 0.0702069 on 1 procs for 27 steps with 460 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 = -1852.86545132 -1915.28738234 -1915.28920784 Force two-norm initial, final = 204.758 0.151139 Force max component initial, final = 90.3318 0.0492184 Final line search alpha, max atom move = 1 0.0492184 Iterations, force evaluations = 27 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066866 | 0.066866 | 0.066866 | 0.0 | 95.24 Neigh | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 2.15 Comm | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005851 | | | 0.83 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 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: 77892 ave 77892 max 77892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77892 Ave neighs/atom = 169.33 Neighbor list builds = 1 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1915.2892 0 -1915.2892 -622.77839 5438.1843 37 0 -1915.4128 0 -1915.4128 -409.03062 5436.9693 Loop time of 0.0227659 on 1 procs for 10 steps with 460 atoms 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1915.28920784 -1915.41263391 -1915.41281398 Force two-norm initial, final = 21.0309 0.554796 Force max component initial, final = 18.4974 0.306231 Final line search alpha, max atom move = 0.00324134 0.000992599 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021352 | 0.021352 | 0.021352 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00106 | | | 4.66 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955 ave 4955 max 4955 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: 76888 ave 76888 max 76888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76888 Ave neighs/atom = 167.148 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1915.4128 0 -1915.4128 -409.03062 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4973 ave 4973 max 4973 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: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 160.283 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) = 4.634 | 4.634 | 4.634 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 -1915.4128 -1915.4128 19.248465 77.675582 3.6364387 -409.03062 -409.03062 67.997075 -1204.078 -91.010896 2.3471084 302.58453 Loop time of 2.14577e-06 on 1 procs for 0 steps with 460 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 | | 2.146e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4973 ave 4973 max 4973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36865 ave 36865 max 36865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 160.283 Neighbor list builds = 0 Dangerous builds = 0 460 -1915.41281398468 eV 2.34710841833479 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00