LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -53.8572 0) to (43.9713 53.8572 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42111 5.16404 5.9426 Created 1759 atoms create_atoms CPU = 0.000895023 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42111 5.16404 5.9426 Created 1757 atoms create_atoms CPU = 0.000771999 secs 1757 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 23 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11326.512 0 -11326.512 -2595.8956 39 0 -11351.165 0 -11351.165 -6754.7099 Loop time of 1.26431 on 1 procs for 39 steps with 3472 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 = -11326.512019 -11351.1545084 -11351.1646065 Force two-norm initial, final = 17.049 0.262395 Force max component initial, final = 2.37331 0.018092 Final line search alpha, max atom move = 1 0.018092 Iterations, force evaluations = 39 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 95.51 Neigh | 0.046284 | 0.046284 | 0.046284 | 0.0 | 3.66 Comm | 0.006006 | 0.006006 | 0.006006 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004446 | | | 0.35 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14825 ave 14825 max 14825 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: 1.10092e+06 ave 1.10092e+06 max 1.10092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1100920 Ave neighs/atom = 317.085 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -11351.165 0 -11351.165 -6754.7099 42219.289 42 0 -11351.525 0 -11351.525 -753.60405 42045.541 Loop time of 0.0909061 on 1 procs for 3 steps with 3472 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 = -11351.1646065 -11351.5245217 -11351.5254133 Force two-norm initial, final = 250.105 4.6214 Force max component initial, final = 177.092 4.58937 Final line search alpha, max atom move = 9.55124e-05 0.000438342 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08943 | 0.08943 | 0.08943 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001109 | | | 1.22 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14879 ave 14879 max 14879 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: 1.10075e+06 ave 1.10075e+06 max 1.10075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1100750 Ave neighs/atom = 317.036 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.9 | 12.9 | 12.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11351.525 0 -11351.525 -753.60405 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14950 ave 14950 max 14950 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: 1.10102e+06 ave 1.10102e+06 max 1.10102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101020 Ave neighs/atom = 317.114 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) = 12.9 | 12.9 | 12.9 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 -11351.525 -11351.525 43.876046 107.71443 8.8964875 -753.60405 -753.60405 -17.028232 -2418.3236 174.53965 2.2574258 1758.9412 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 209.7% 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14950 ave 14950 max 14950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550510 ave 550510 max 550510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10102e+06 ave 1.10102e+06 max 1.10102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101020 Ave neighs/atom = 317.114 Neighbor list builds = 0 Dangerous builds = 0 3472 -11351.5254132805 eV 2.25742578342731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01