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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -51.173 0) to (12.7922 51.173 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11689 5.11689 4.04526 Created 162 atoms create_atoms CPU = 0.00019598 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11689 5.11689 4.04526 Created 162 atoms create_atoms CPU = 7.29561e-05 secs 162 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 4 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 4 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1069.3226 0 -1069.3226 1168.7382 57 0 -1074.5581 0 -1074.5581 -5464.3413 Loop time of 0.161343 on 1 procs for 57 steps with 316 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1069.32257904 -1074.55736695 -1074.55806345 Force two-norm initial, final = 11.9554 0.0475314 Force max component initial, final = 4.51521 0.00690242 Final line search alpha, max atom move = 1 0.00690242 Iterations, force evaluations = 57 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15583 | 0.15583 | 0.15583 | 0.0 | 96.58 Neigh | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.81 Comm | 0.0028703 | 0.0028703 | 0.0028703 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001344 | | | 0.83 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 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: 44448 ave 44448 max 44448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44448 Ave neighs/atom = 140.658 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1074.5581 0 -1074.5581 -5464.3413 5296.1902 61 0 -1074.6156 0 -1074.6156 -529.00937 5263.2306 Loop time of 0.00941491 on 1 procs for 4 steps with 316 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1074.55806345 -1074.61539005 -1074.6155975 Force two-norm initial, final = 25.8579 0.21839 Force max component initial, final = 18.5193 0.16928 Final line search alpha, max atom move = 0.000774288 0.000131071 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0087757 | 0.0087757 | 0.0087757 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004857 | | | 5.16 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 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: 44244 ave 44244 max 44244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44244 Ave neighs/atom = 140.013 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 4 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1074.6156 0 -1074.6156 -529.00937 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 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: 44344 ave 44344 max 44344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44344 Ave neighs/atom = 140.329 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) = 4.614 | 4.614 | 4.614 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 -1074.6156 -1074.6156 12.753666 102.34597 4.0322424 -529.00937 -529.00937 51.37505 -1601.6063 -36.796885 2.5948243 215.36177 Loop time of 2.14577e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22172 ave 22172 max 22172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44344 ave 44344 max 44344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44344 Ave neighs/atom = 140.329 Neighbor list builds = 0 Dangerous builds = 0 316 -1074.6155975014 eV 2.59482431563877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00