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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -46.6209 0) to (38.0633 46.6209 7.71623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69273 4.4702 5.14415 Created 877 atoms create_atoms CPU = 0.000293016 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69273 4.4702 5.14415 Created 877 atoms create_atoms CPU = 0.00019908 secs 877 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 24 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1746 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11575.506 0 -11575.506 30847.19 88 0 -11813.153 0 -11813.153 9087.0545 Loop time of 0.621534 on 1 procs for 88 steps with 1746 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 = -11575.5062523 -11813.1412261 -11813.1525184 Force two-norm initial, final = 249.702 0.448 Force max component initial, final = 53.8229 0.0937513 Final line search alpha, max atom move = 1 0.0937513 Iterations, force evaluations = 88 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59947 | 0.59947 | 0.59947 | 0.0 | 96.45 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 1.85 Comm | 0.0052893 | 0.0052893 | 0.0052893 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005298 | | | 0.85 Nlocal: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 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: 239166 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 136.979 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -11813.153 0 -11813.153 9087.0545 27385.603 90 0 -11813.204 0 -11813.204 5882.8067 27419.687 Loop time of 0.0193999 on 1 procs for 2 steps with 1746 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11813.1525184 -11813.1994875 -11813.203958 Force two-norm initial, final = 94.4806 0.457725 Force max component initial, final = 85.2117 0.0980056 Final line search alpha, max atom move = 6.15784e-05 6.03503e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018714 | 0.018714 | 0.018714 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005307 | | | 2.74 Nlocal: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 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: 238892 ave 238892 max 238892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238892 Ave neighs/atom = 136.822 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.702 | 5.702 | 5.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11813.204 0 -11813.204 5882.8067 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1746 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: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 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: 238818 ave 238818 max 238818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238818 Ave neighs/atom = 136.78 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) = 5.702 | 5.702 | 5.702 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 -11813.204 -11813.204 38.065876 93.241879 7.7253053 5882.8067 5882.8067 0.47845134 17648.451 -0.50902155 2.4556527 1238.1546 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1746 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: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119409 ave 119409 max 119409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238818 ave 238818 max 238818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238818 Ave neighs/atom = 136.78 Neighbor list builds = 0 Dangerous builds = 0 1746 -11813.2039580064 eV 2.45565272757395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00