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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -56.5352 0) to (34.6188 56.5352 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.00354 4.03802 4.66271 Created 1181 atoms create_atoms CPU = 0.000394821 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.00354 4.03802 4.66271 Created 1181 atoms create_atoms CPU = 0.000296116 secs 1181 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 = 10 31 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2340 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 = 10 31 2 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) = 6.1 | 6.1 | 6.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9232.4034 0 -9232.4034 16452.628 65 0 -9350.6674 0 -9350.6674 -1236.7959 Loop time of 0.885572 on 1 procs for 65 steps with 2340 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9232.40344144 -9350.66238893 -9350.66743396 Force two-norm initial, final = 191.518 0.288337 Force max component initial, final = 29.0434 0.0732337 Final line search alpha, max atom move = 1 0.0732337 Iterations, force evaluations = 65 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85999 | 0.85999 | 0.85999 | 0.0 | 97.11 Neigh | 0.0098729 | 0.0098729 | 0.0098729 | 0.0 | 1.11 Comm | 0.009068 | 0.009068 | 0.009068 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006645 | | | 0.75 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 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: 317976 ave 317976 max 317976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317976 Ave neighs/atom = 135.887 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -9350.6674 0 -9350.6674 -1236.7959 27377.282 67 0 -9350.6912 0 -9350.6912 815.03045 27344.982 Loop time of 0.037982 on 1 procs for 2 steps with 2340 atoms 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9350.66743396 -9350.69113247 -9350.69115804 Force two-norm initial, final = 56.8856 0.307458 Force max component initial, final = 41.1344 0.075044 Final line search alpha, max atom move = 0.00112773 8.46293e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036789 | 0.036789 | 0.036789 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000896 | | | 2.36 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9534 ave 9534 max 9534 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: 317832 ave 317832 max 317832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317832 Ave neighs/atom = 135.826 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 = 10 31 2 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) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9350.6912 0 -9350.6912 815.03045 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9537 ave 9537 max 9537 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: 317892 ave 317892 max 317892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317892 Ave neighs/atom = 135.851 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) = 6.239 | 6.239 | 6.239 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 -9350.6912 -9350.6912 34.597871 113.07033 6.9900392 815.03045 815.03045 3.5442537 2444.2441 -2.6969779 2.2199213 995.41154 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2340 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 | | 1.907e-06 | | |100.00 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9537 ave 9537 max 9537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158946 ave 158946 max 158946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317892 ave 317892 max 317892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317892 Ave neighs/atom = 135.851 Neighbor list builds = 0 Dangerous builds = 0 2340 -9350.69115804182 eV 2.21992126059397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01