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 = 2.86 2.86 2.86 Created orthogonal box = (0 -46.119 0) to (23.058 46.119 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.19265 3.19265 2.86 Created 261 atoms create_atoms CPU = 0.000191927 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.19265 3.19265 2.86 Created 261 atoms create_atoms CPU = 6.79493e-05 secs 261 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 522 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.503 | 4.503 | 4.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2049.4591 0 -2049.4591 105579.08 431 0 -2236.6617 0 -2236.6617 52797.183 Loop time of 1.49637 on 1 procs for 431 steps with 522 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2049.45907998 -2236.65966835 -2236.66168257 Force two-norm initial, final = 167.949 0.206205 Force max component initial, final = 42.7049 0.0414403 Final line search alpha, max atom move = 1 0.0414403 Iterations, force evaluations = 431 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 96.72 Neigh | 0.0037329 | 0.0037329 | 0.0037329 | 0.0 | 0.25 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01312 | | | 0.88 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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: 70316 ave 70316 max 70316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70316 Ave neighs/atom = 134.705 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 : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 431 0 -2236.6617 0 -2236.6617 52797.183 6082.7204 595 0 -2275.8243 0 -2275.8243 31534.663 6034.3425 Loop time of 0.353149 on 1 procs for 164 steps with 522 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2236.66168257 -2275.82205145 -2275.82430475 Force two-norm initial, final = 628.911 2.33786 Force max component initial, final = 498.479 1.24309 Final line search alpha, max atom move = 0.000345479 0.000429461 Iterations, force evaluations = 164 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32504 | 0.32504 | 0.32504 | 0.0 | 92.04 Neigh | 0.003716 | 0.003716 | 0.003716 | 0.0 | 1.05 Comm | 0.0058389 | 0.0058389 | 0.0058389 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01856 | | | 5.25 Nlocal: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5599 ave 5599 max 5599 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: 71966 ave 71966 max 71966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71966 Ave neighs/atom = 137.866 Neighbor list builds = 2 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2275.8243 0 -2275.8243 31534.663 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 71950 ave 71950 max 71950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71950 Ave neighs/atom = 137.835 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) = 4.639 | 4.639 | 4.639 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 -2275.8243 -2275.8243 25.004401 92.237911 2.6163994 31534.663 31534.663 -39.415673 94341.464 301.94049 2.321563 1935.7014 Loop time of 9.53674e-07 on 1 procs for 0 steps with 522 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: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35975 ave 35975 max 35975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71950 ave 71950 max 71950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71950 Ave neighs/atom = 137.835 Neighbor list builds = 0 Dangerous builds = 0 522 -2275.82430474616 eV 2.32156298996338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01