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 -51.7398 0) to (25.8681 51.7398 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13889 4.13889 3.6583 Created 402 atoms create_atoms CPU = 0.000233889 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13889 4.13889 3.6583 Created 402 atoms create_atoms CPU = 9.89437e-05 secs 402 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 = 7 26 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 14 atoms, new total = 790 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 = 7 26 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) = 4.971 | 4.971 | 4.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3136.3077 0 -3136.3077 9961.3604 52 0 -3163.2216 0 -3163.2216 -13510.682 Loop time of 0.325839 on 1 procs for 52 steps with 790 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3136.3076531 -3163.21924366 -3163.22155179 Force two-norm initial, final = 83.9623 0.138498 Force max component initial, final = 25.7124 0.0200988 Final line search alpha, max atom move = 1 0.0200988 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31607 | 0.31607 | 0.31607 | 0.0 | 97.00 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 1.14 Comm | 0.0038786 | 0.0038786 | 0.0038786 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002179 | | | 0.67 Nlocal: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610 ave 6610 max 6610 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: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 175.61 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.972 | 4.972 | 4.972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3163.2216 0 -3163.2216 -13510.682 9792.5851 294 0 -3195.8692 0 -3195.8692 43393.817 8878.9209 Loop time of 0.957625 on 1 procs for 242 steps with 790 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3163.22155179 -3195.86752314 -3195.86921762 Force two-norm initial, final = 98.5938 4.34001 Force max component initial, final = 98.0206 2.95183 Final line search alpha, max atom move = 0.000584885 0.00172648 Iterations, force evaluations = 242 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89675 | 0.89675 | 0.89675 | 0.0 | 93.64 Neigh | 0.014485 | 0.014485 | 0.014485 | 0.0 | 1.51 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03572 | | | 3.73 Nlocal: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 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: 141740 ave 141740 max 141740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141740 Ave neighs/atom = 179.418 Neighbor list builds = 4 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 = 6 26 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3195.8692 0 -3195.8692 43393.817 Loop time of 9.53674e-07 on 1 procs for 0 steps with 790 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: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 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: 143128 ave 143128 max 143128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143128 Ave neighs/atom = 181.175 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) = 5.113 | 5.113 | 5.113 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 -3195.8692 -3195.8692 21.394783 103.47956 4.0104926 43393.817 43393.817 275.71037 130489.67 -583.93004 2.1432987 441.84223 Loop time of 2.14577e-06 on 1 procs for 0 steps with 790 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 | | 2.146e-06 | | |100.00 Nlocal: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71564 ave 71564 max 71564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143128 ave 143128 max 143128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143128 Ave neighs/atom = 181.175 Neighbor list builds = 0 Dangerous builds = 0 790 -3195.86921762313 eV 2.14329869552681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01