LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -54.2406 0) to (54.2367 54.2406 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98391 4.98391 3.98756 Created 742 atoms create_atoms CPU = 0.000327826 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98391 4.98391 3.98756 Created 742 atoms create_atoms CPU = 0.000174999 secs 742 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 ghost atom cutoff = 8 binsize = 4, bins = 14 28 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1460 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 ghost atom cutoff = 8 binsize = 4, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4910.7529 0 -4910.7529 -966.0427 516 0 -4927.0167 0 -4927.0167 -7435.8422 Loop time of 4.30841 on 1 procs for 516 steps with 1460 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 = -4910.75286979 -4927.01673426 -4927.01673426 Force two-norm initial, final = 17.3905 4.05044e-06 Force max component initial, final = 4.15636 5.92244e-07 Final line search alpha, max atom move = 1 5.92244e-07 Iterations, force evaluations = 516 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2131 | 4.2131 | 4.2131 | 0.0 | 97.79 Neigh | 0.012756 | 0.012756 | 0.012756 | 0.0 | 0.30 Comm | 0.051387 | 0.051387 | 0.051387 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03115 | | | 0.72 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335 ave 9335 max 9335 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: 199876 ave 199876 max 199876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199876 Ave neighs/atom = 136.901 Neighbor list builds = 3 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 : 516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.496 | 5.496 | 5.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 516 0 -4927.0167 0 -4927.0167 -7435.8422 23461.451 1516 0 -4927.4049 0 -4927.4049 -725.12955 23287.953 Loop time of 8.15942 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4927.01673426 -4927.4049079 -4927.40490898 Force two-norm initial, final = 147.663 0.10971 Force max component initial, final = 108.384 0.083232 Final line search alpha, max atom move = 0.00914052 0.000760783 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.746 | 7.746 | 7.746 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092215 | 0.092215 | 0.092215 | 0.0 | 1.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3212 | | | 3.94 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9355 ave 9355 max 9355 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: 199792 ave 199792 max 199792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199792 Ave neighs/atom = 136.844 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.634 | 5.634 | 5.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4927.4049 0 -4927.4049 -725.12955 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9365 ave 9365 max 9365 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: 200236 ave 200236 max 200236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200236 Ave neighs/atom = 137.148 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.634 | 5.634 | 5.634 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 -4927.4049 -4927.4049 53.973089 108.48129 3.9773991 -725.12955 -725.12955 -1.7544572 -2167.9225 -5.7116458 2.4981165 888.44679 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100118 ave 100118 max 100118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200236 ave 200236 max 200236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200236 Ave neighs/atom = 137.148 Neighbor list builds = 0 Dangerous builds = 0 1460 -2284.80490897884 eV 2.49811648540545 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12