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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -63.3684 0) to (25.8685 63.3684 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1203 atoms create_atoms CPU = 0.000401974 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1203 atoms create_atoms CPU = 0.000283003 secs 1203 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 = 8 35 3 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 14 atoms, new total = 2392 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 = 8 35 3 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) = 6.019 | 6.019 | 6.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9491.5303 0 -9491.5303 4733.0909 1140 0 -9686.6051 0 -9686.6051 -54029.989 Loop time of 16.2569 on 1 procs for 1140 steps with 2392 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9491.53025259 -9686.59611933 -9686.60506799 Force two-norm initial, final = 43.1382 0.323929 Force max component initial, final = 6.55909 0.0435313 Final line search alpha, max atom move = 0.866585 0.0377235 Iterations, force evaluations = 1140 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.804 | 15.804 | 15.804 | 0.0 | 97.21 Neigh | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.39 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1084 | | | 0.67 Nlocal: 2392 ave 2392 max 2392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 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: 329760 ave 329760 max 329760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329760 Ave neighs/atom = 137.86 Neighbor list builds = 22 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 : 1140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1140 0 -9686.6051 0 -9686.6051 -54029.989 29379.024 1182 0 -9711.187 0 -9711.187 -27843.337 28888.622 Loop time of 0.358382 on 1 procs for 42 steps with 2392 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9686.60506799 -9711.18545372 -9711.18701834 Force two-norm initial, final = 1311.08 2.94057 Force max component initial, final = 1308.96 0.85723 Final line search alpha, max atom move = 0.00014756 0.000126492 Iterations, force evaluations = 42 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34518 | 0.34518 | 0.34518 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024583 | 0.0024583 | 0.0024583 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01075 | | | 3.00 Nlocal: 2392 ave 2392 max 2392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 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: 329180 ave 329180 max 329180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329180 Ave neighs/atom = 137.617 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 = 7 35 3 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) = 6.163 | 6.163 | 6.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9711.187 0 -9711.187 -27843.337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2392 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: 2392 ave 2392 max 2392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 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: 336064 ave 336064 max 336064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336064 Ave neighs/atom = 140.495 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) = 6.163 | 6.163 | 6.163 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 -9711.187 -9711.187 24.934778 126.73679 9.1415242 -27843.337 -27843.337 27.254486 -83508.765 -48.499438 2.2885605 4514.0966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2392 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: 2392 ave 2392 max 2392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336064 ave 336064 max 336064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336064 Ave neighs/atom = 140.495 Neighbor list builds = 0 Dangerous builds = 0 2392 -9711.18701834159 eV 2.28856051666065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16