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 = 4.05 4.05 4.05 Created orthogonal box = (0 -53.7334 0) to (32.9024 53.7334 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98225 6.1056 6.61362 Created 1067 atoms create_atoms CPU = 0.000552893 secs 1067 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98225 6.1056 6.61362 Created 1067 atoms create_atoms CPU = 0.000437975 secs 1067 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 25 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2089 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.03 | 6.03 | 6.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6977.0686 0 -6977.0686 -1191.494 41 0 -7010.0591 0 -7010.0591 -6141.8946 Loop time of 0.493061 on 1 procs for 41 steps with 2089 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6977.06859186 -7010.05359343 -7010.05905149 Force two-norm initial, final = 15.9792 0.163502 Force max component initial, final = 1.75437 0.0142495 Final line search alpha, max atom move = 1 0.0142495 Iterations, force evaluations = 41 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48642 | 0.48642 | 0.48642 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032821 | 0.0032821 | 0.0032821 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003363 | | | 0.68 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8273 ave 8273 max 8273 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: 362810 ave 362810 max 362810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362810 Ave neighs/atom = 173.676 Neighbor list builds = 0 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -7010.0591 0 -7010.0591 -6141.8946 35077.735 45 0 -7010.3567 0 -7010.3567 -1851.8784 34885.113 Loop time of 0.0507729 on 1 procs for 4 steps with 2089 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7010.05905149 -7010.35592547 -7010.35669343 Force two-norm initial, final = 151.003 0.236677 Force max component initial, final = 112.668 0.114156 Final line search alpha, max atom move = 0.000306256 3.49611e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049389 | 0.049389 | 0.049389 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001084 | | | 2.13 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 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: 363686 ave 363686 max 363686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363686 Ave neighs/atom = 174.096 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.168 | 6.168 | 6.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7010.3567 0 -7010.3567 -1851.8784 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2089 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: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 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: 364012 ave 364012 max 364012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364012 Ave neighs/atom = 174.252 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) = 6.168 | 6.168 | 6.168 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 -7010.3567 -7010.3567 32.827866 107.46673 9.8883415 -1851.8784 -1851.8784 -5.2310173 -5545.5593 -4.8450099 2.4428769 910.53183 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2089 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: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182006 ave 182006 max 182006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364012 ave 364012 max 364012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364012 Ave neighs/atom = 174.252 Neighbor list builds = 0 Dangerous builds = 0 2089 -6882.43945629708 eV 2.44287686481815 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00