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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -40.8536 0) to (50.031 40.8536 8.45678) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71782 5.25216 5.63785 Created 1685 atoms create_atoms CPU = 0.000752211 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71782 5.25216 5.63785 Created 1685 atoms create_atoms CPU = 0.00063014 secs 1685 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 21 3 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3312 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 7.464 | 7.464 | 7.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14775.143 0 -14775.143 -6833.6642 66 0 -14862.392 0 -14862.392 -31475.927 Loop time of 1.33563 on 1 procs for 66 steps with 3312 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14775.1428233 -14862.3780775 -14862.3915718 Force two-norm initial, final = 74.5473 0.346242 Force max component initial, final = 6.91549 0.0526642 Final line search alpha, max atom move = 0.893083 0.0470336 Iterations, force evaluations = 66 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 96.08 Neigh | 0.036519 | 0.036519 | 0.036519 | 0.0 | 2.73 Comm | 0.0077314 | 0.0077314 | 0.0077314 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008124 | | | 0.61 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833 ave 11833 max 11833 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: 656738 ave 656738 max 656738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656738 Ave neighs/atom = 198.29 Neighbor list builds = 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.464 | 7.464 | 7.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -14862.392 0 -14862.392 -31475.927 34570.331 70 0 -14864.24 0 -14864.24 -6818.2185 34357.501 Loop time of 0.0639729 on 1 procs for 4 steps with 3312 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14862.3915718 -14864.2261503 -14864.2402885 Force two-norm initial, final = 843.162 16.1127 Force max component initial, final = 621.609 14.2673 Final line search alpha, max atom move = 1.55224e-05 0.000221464 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062022 | 0.062022 | 0.062022 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001576 | | | 2.46 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 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: 656326 ave 656326 max 656326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656326 Ave neighs/atom = 198.166 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 7.602 | 7.602 | 7.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14864.24 0 -14864.24 -6818.2185 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11842 ave 11842 max 11842 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: 656678 ave 656678 max 656678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656678 Ave neighs/atom = 198.272 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) = 7.602 | 7.602 | 7.602 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 -14864.24 -14864.24 49.889989 81.707119 8.4284606 -6818.2185 -6818.2185 663.4467 -20771.088 -347.01454 2.300338 1425.2309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11842 ave 11842 max 11842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328339 ave 328339 max 328339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656678 ave 656678 max 656678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656678 Ave neighs/atom = 198.272 Neighbor list builds = 0 Dangerous builds = 0 3312 -14864.2402885569 eV 2.30033797194314 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01