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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -46.8536 0) to (33.1279 46.8536 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65598 6.28475 5.17371 Created 660 atoms create_atoms CPU = 0.000328779 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65598 6.28475 5.17371 Created 660 atoms create_atoms CPU = 0.000232935 secs 660 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1292 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5129.2245 0 -5129.2245 -3263.5315 805 0 -5255.852 0 -5255.852 -88639.919 Loop time of 6.10893 on 1 procs for 805 steps with 1292 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 = -5129.22452945 -5255.84695405 -5255.85195648 Force two-norm initial, final = 15.0812 0.228923 Force max component initial, final = 4.68973 0.0381097 Final line search alpha, max atom move = 1 0.0381097 Iterations, force evaluations = 805 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9025 | 5.9025 | 5.9025 | 0.0 | 96.62 Neigh | 0.093052 | 0.093052 | 0.093052 | 0.0 | 1.52 Comm | 0.068735 | 0.068735 | 0.068735 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04462 | | | 0.73 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6847 ave 6847 max 6847 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: 172132 ave 172132 max 172132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172132 Ave neighs/atom = 133.229 Neighbor list builds = 20 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 : 805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 805 0 -5255.852 0 -5255.852 -88639.919 16060.86 851 0 -5292.6706 0 -5292.6706 -4986.5793 15138.08 Loop time of 0.178066 on 1 procs for 46 steps with 1292 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5255.85195648 -5292.66904247 -5292.67055755 Force two-norm initial, final = 1437.14 10.5925 Force max component initial, final = 1217.53 7.73083 Final line search alpha, max atom move = 0.00159077 0.012298 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16978 | 0.16978 | 0.16978 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006522 | | | 3.66 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 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: 172148 ave 172148 max 172148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172148 Ave neighs/atom = 133.241 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.207 | 5.207 | 5.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5292.6706 0 -5292.6706 -4986.5793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 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: 179088 ave 179088 max 179088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179088 Ave neighs/atom = 138.613 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) = 5.207 | 5.207 | 5.207 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 -5292.6706 -5292.6706 32.677478 93.707175 4.9436695 -4986.5793 -4986.5793 -694.43727 -13483.469 -781.83161 2.2704225 3127.2797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89544 ave 89544 max 89544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179088 ave 179088 max 179088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179088 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 1292 -5292.6705575464 eV 2.27042253858085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06