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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -38.2949 0) to (31.2651 38.2949 7.73611) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46644 4.4283 5.1574 Created 590 atoms create_atoms CPU = 0.000347853 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46644 4.4283 5.1574 Created 590 atoms create_atoms CPU = 0.000208855 secs 590 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 19 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1177 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6796.7812 0 -6796.7812 119433.43 339 0 -7447.6806 0 -7447.6806 23126.355 Loop time of 2.02334 on 1 procs for 339 steps with 1177 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 = -6796.78120671 -7447.67411106 -7447.6806393 Force two-norm initial, final = 639.959 0.515531 Force max component initial, final = 113.678 0.163969 Final line search alpha, max atom move = 0.589246 0.0966182 Iterations, force evaluations = 339 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9193 | 1.9193 | 1.9193 | 0.0 | 94.86 Neigh | 0.063263 | 0.063263 | 0.063263 | 0.0 | 3.13 Comm | 0.024566 | 0.024566 | 0.024566 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01625 | | | 0.80 Nlocal: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 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: 186950 ave 186950 max 186950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186950 Ave neighs/atom = 158.836 Neighbor list builds = 13 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 : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339 0 -7447.6806 0 -7447.6806 23126.355 18524.797 351 0 -7450.1176 0 -7450.1176 13426.764 18584.724 Loop time of 0.0505261 on 1 procs for 12 steps with 1177 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7447.6806393 -7450.11728059 -7450.11762883 Force two-norm initial, final = 427.174 3.39806 Force max component initial, final = 381.709 1.80301 Final line search alpha, max atom move = 0.000205582 0.000370665 Iterations, force evaluations = 12 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048054 | 0.048054 | 0.048054 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001952 | | | 3.86 Nlocal: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 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: 187044 ave 187044 max 187044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187044 Ave neighs/atom = 158.916 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.198 | 5.198 | 5.198 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7450.1176 0 -7450.1176 13426.764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1177 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: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 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: 186384 ave 186384 max 186384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186384 Ave neighs/atom = 158.355 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) = 5.198 | 5.198 | 5.198 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 -7450.1176 -7450.1176 31.56658 76.589856 7.687008 13426.764 13426.764 55.489623 40070.352 154.44956 2.4937087 8239.5214 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1177 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: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93192 ave 93192 max 93192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186384 ave 186384 max 186384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186384 Ave neighs/atom = 158.355 Neighbor list builds = 0 Dangerous builds = 0 1177 -7450.11762883291 eV 2.49370873143411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02