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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -41.577 0) to (20.7871 41.577 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.52988 3.52988 2.85532 Created 213 atoms create_atoms CPU = 0.000139952 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.52988 3.52988 2.85532 Created 213 atoms create_atoms CPU = 4.00543e-05 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 23 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 7.3 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:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1688.538 0 -1688.538 34447.43 66 0 -1731.5267 0 -1731.5267 867.33242 Loop time of 0.192925 on 1 procs for 66 steps with 422 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1688.53801745 -1731.52523765 -1731.52669358 Force two-norm initial, final = 145.195 0.118386 Force max component initial, final = 47.0868 0.0141638 Final line search alpha, max atom move = 1 0.0141638 Iterations, force evaluations = 66 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18586 | 0.18586 | 0.18586 | 0.0 | 96.34 Neigh | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.87 Comm | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001652 | | | 0.86 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4654 ave 4654 max 4654 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: 57516 ave 57516 max 57516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57516 Ave neighs/atom = 136.294 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1731.5267 0 -1731.5267 867.33242 4935.5128 67 0 -1731.5272 0 -1731.5272 1513.522 4933.6795 Loop time of 0.00506401 on 1 procs for 1 steps with 422 atoms 197.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1731.52669358 -1731.52669358 -1731.52722281 Force two-norm initial, final = 2.72045 1.67785 Force max component initial, final = 2.71515 1.67162 Final line search alpha, max atom move = 0.000368304 0.000615664 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004745 | 0.004745 | 0.004745 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002289 | | | 4.52 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084 ave 5084 max 5084 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: 57474 ave 57474 max 57474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57474 Ave neighs/atom = 136.194 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1731.5272 0 -1731.5272 1513.522 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084 ave 5084 max 5084 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: 57476 ave 57476 max 57476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57476 Ave neighs/atom = 136.199 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) = 4.615 | 4.615 | 4.615 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 -1731.5272 -1731.5272 20.787441 83.154027 2.8542146 1513.522 1513.522 542.85606 3970.9164 26.793498 2.2978388 222.07053 Loop time of 1.19209e-06 on 1 procs for 0 steps with 422 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 | | 1.192e-06 | | |100.00 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28738 ave 28738 max 28738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57476 ave 57476 max 57476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57476 Ave neighs/atom = 136.199 Neighbor list builds = 0 Dangerous builds = 0 422 -1731.52722281409 eV 2.29783881375025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00