LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -65.0403 0) to (45.9879 65.0403 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24527 6.02191 5.10976 Created 1298 atoms create_atoms CPU = 0.00321102 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24527 6.02191 5.10976 Created 1298 atoms create_atoms CPU = 0.00303698 secs 1298 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 25 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8884.1955 0 -8884.1955 9470.056 91 0 -8993.4641 0 -8993.4641 -2697.187 Loop time of 5.76102 on 1 procs for 91 steps with 2582 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 = -8884.19546334 -8993.45610438 -8993.46407273 Force two-norm initial, final = 84.9635 0.369293 Force max component initial, final = 16.5276 0.0289477 Final line search alpha, max atom move = 1 0.0289477 Iterations, force evaluations = 91 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6878 | 5.6878 | 5.6878 | 0.0 | 98.73 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.46 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01538 | | | 0.27 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20294 ave 20294 max 20294 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: 986224 ave 986224 max 986224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986224 Ave neighs/atom = 381.961 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -8993.4641 0 -8993.4641 -2697.187 30567.255 94 0 -8993.6388 0 -8993.6388 -3141.7063 30577.229 Loop time of 0.180679 on 1 procs for 3 steps with 2582 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 = -8993.46407273 -8993.6356429 -8993.63876205 Force two-norm initial, final = 121.391 1.53489 Force max component initial, final = 100.703 1.27265 Final line search alpha, max atom move = 7.07642e-05 9.00577e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17745 | 0.17745 | 0.17745 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002392 | | | 1.32 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20322 ave 20322 max 20322 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: 992868 ave 992868 max 992868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992868 Ave neighs/atom = 384.534 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8993.6388 0 -8993.6388 -3141.7063 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 atoms 157.3% 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20302 ave 20302 max 20302 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: 992480 ave 992480 max 992480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992480 Ave neighs/atom = 384.384 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) = 12.37 | 12.37 | 12.37 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 -8993.6388 -8993.6388 46.088511 130.08056 5.1002687 -3141.7063 -3141.7063 66.829623 -9531.6478 39.699233 2.342897 1931.5753 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 atoms 104.9% 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496240 ave 496240 max 496240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992480 ave 992480 max 992480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992480 Ave neighs/atom = 384.384 Neighbor list builds = 0 Dangerous builds = 0 2582 -8993.63876204677 eV 2.34289704277094 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06