LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -41.3843 0) to (14.6303 41.3843 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02425 6.08541 5.01816 Created 274 atoms create_atoms CPU = 0.000545979 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02425 6.08541 5.01816 Created 274 atoms create_atoms CPU = 0.00041914 secs 274 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 = 4 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 4 21 2 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) = 4.921 | 4.921 | 4.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2151.262 0 -2151.262 20254.363 52 0 -2177.9578 0 -2177.9578 -4634.6326 Loop time of 0.261912 on 1 procs for 52 steps with 540 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 = -2151.26204041 -2177.9561478 -2177.95777301 Force two-norm initial, final = 62.2526 0.177876 Force max component initial, final = 26.5445 0.0544396 Final line search alpha, max atom move = 1 0.0544396 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25538 | 0.25538 | 0.25538 | 0.0 | 97.51 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.77 Comm | 0.0031211 | 0.0031211 | 0.0031211 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001388 | | | 0.53 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 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: 105996 ave 105996 max 105996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105996 Ave neighs/atom = 196.289 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2177.9578 0 -2177.9578 -4634.6326 6076.6516 55 0 -2177.9779 0 -2177.9779 -2214.2282 6070.5486 Loop time of 0.017215 on 1 procs for 3 steps with 540 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 = -2177.95777301 -2177.97792781 -2177.97793879 Force two-norm initial, final = 21.4739 0.648871 Force max component initial, final = 21.4292 0.444403 Final line search alpha, max atom move = 0.0200972 0.00893125 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016491 | 0.016491 | 0.016491 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005448 | | | 3.16 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 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: 106320 ave 106320 max 106320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106320 Ave neighs/atom = 196.889 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 ghost atom cutoff = 8 binsize = 4, bins = 4 21 2 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) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2177.9779 0 -2177.9779 -2214.2282 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 atoms 209.7% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 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: 106352 ave 106352 max 106352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106352 Ave neighs/atom = 196.948 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) = 5.06 | 5.06 | 5.06 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 -2177.9779 -2177.9779 14.642463 82.768691 5.0089619 -2214.2282 -2214.2282 113.10776 -6872.8669 117.07452 2.3217724 294.82658 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 atoms 209.7% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53176 ave 53176 max 53176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106352 ave 106352 max 106352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106352 Ave neighs/atom = 196.948 Neighbor list builds = 0 Dangerous builds = 0 540 -2177.97793878514 eV 2.32177243503158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00