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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -67.4593 0) to (33.7278 67.4593 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15837 5.15837 3.6583 Created 682 atoms create_atoms CPU = 0.000235081 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15837 5.15837 3.6583 Created 682 atoms create_atoms CPU = 0.000139952 secs 682 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 = 9 34 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 6 atoms, new total = 1358 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 = 9 34 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) = 5.502 | 5.502 | 5.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5357.5866 0 -5357.5866 41464.826 256 0 -5449.5031 0 -5449.5031 -15335.031 Loop time of 2.72193 on 1 procs for 256 steps with 1358 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5357.58655564 -5449.49828827 -5449.50308681 Force two-norm initial, final = 107.994 0.223908 Force max component initial, final = 30.4561 0.0580901 Final line search alpha, max atom move = 1 0.0580901 Iterations, force evaluations = 256 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6607 | 2.6607 | 2.6607 | 0.0 | 97.75 Neigh | 0.018813 | 0.018813 | 0.018813 | 0.0 | 0.69 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01536 | | | 0.56 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9812 ave 9812 max 9812 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: 239104 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 176.071 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -5449.5031 0 -5449.5031 -15335.031 16647.12 298 0 -5463.9435 0 -5463.9435 -17743.196 16693.018 Loop time of 0.296826 on 1 procs for 42 steps with 1358 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 = -5449.50308681 -5463.94175453 -5463.94347366 Force two-norm initial, final = 547.557 3.62462 Force max component initial, final = 393.681 1.70561 Final line search alpha, max atom move = 0.000144201 0.00024595 Iterations, force evaluations = 42 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27897 | 0.27897 | 0.27897 | 0.0 | 93.98 Neigh | 0.0061722 | 0.0061722 | 0.0061722 | 0.0 | 2.08 Comm | 0.0026686 | 0.0026686 | 0.0026686 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009016 | | | 3.04 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9922 ave 9922 max 9922 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: 235724 ave 235724 max 235724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235724 Ave neighs/atom = 173.582 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 9 34 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) = 5.641 | 5.641 | 5.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5463.9435 0 -5463.9435 -17743.196 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 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: 234790 ave 234790 max 234790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234790 Ave neighs/atom = 172.894 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) = 5.641 | 5.641 | 5.641 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 -5463.9435 -5463.9435 32.638969 134.91862 3.7907622 -17743.196 -17743.196 20.503929 -53080.461 -169.63039 2.2613258 473.53318 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117395 ave 117395 max 117395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234790 ave 234790 max 234790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234790 Ave neighs/atom = 172.894 Neighbor list builds = 0 Dangerous builds = 0 1358 -5463.94347365816 eV 2.26132577053383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03