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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -62.191 0) to (38.0822 62.191 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40406 4.44199 5.12917 Created 1181 atoms create_atoms CPU = 0.000553131 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40406 4.44199 5.12917 Created 1181 atoms create_atoms CPU = 0.0004251 secs 1181 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 22 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 35 atoms, new total = 2327 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15414.005 0 -15414.005 9447.1272 294 0 -15690.523 0 -15690.523 -15640.184 Loop time of 12.1637 on 1 procs for 294 steps with 2327 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 = -15414.0049441 -15690.5073086 -15690.5229389 Force two-norm initial, final = 226.302 0.778775 Force max component initial, final = 46.4804 0.140935 Final line search alpha, max atom move = 0.751568 0.105922 Iterations, force evaluations = 294 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 97.21 Neigh | 0.25751 | 0.25751 | 0.25751 | 0.0 | 2.12 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02844 | | | 0.23 Nlocal: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15391 ave 15391 max 15391 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: 955242 ave 955242 max 955242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955242 Ave neighs/atom = 410.504 Neighbor list builds = 12 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -15690.523 0 -15690.523 -15640.184 36443.295 305 0 -15696.006 0 -15696.006 1347.3723 36220.476 Loop time of 0.310591 on 1 procs for 11 steps with 2327 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 = -15690.5229389 -15696.0058457 -15696.0060449 Force two-norm initial, final = 1079.51 4.38659 Force max component initial, final = 1077.41 1.80922 Final line search alpha, max atom move = 0.000257398 0.000465691 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30528 | 0.30528 | 0.30528 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004138 | | | 1.33 Nlocal: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15402 ave 15402 max 15402 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: 956104 ave 956104 max 956104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956104 Ave neighs/atom = 410.874 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15696.006 0 -15696.006 1347.3723 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2327 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: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15482 ave 15482 max 15482 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: 962310 ave 962310 max 962310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962310 Ave neighs/atom = 413.541 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) = 11.93 | 11.93 | 11.93 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 -15696.006 -15696.006 38.223815 124.38206 7.6183754 1347.3723 1347.3723 -75.117022 4196.4789 -79.245 2.4899543 17814.807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2327 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: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 481155 ave 481155 max 481155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 962310 ave 962310 max 962310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962310 Ave neighs/atom = 413.541 Neighbor list builds = 0 Dangerous builds = 0 2327 -15696.0060449088 eV 2.4899542955775 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12