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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -72.7537 0) to (42.0023 72.7537 6.28465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64209 5.79105 6.28465 Created 1610 atoms create_atoms CPU = 0.00105691 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64209 5.79105 6.28465 Created 1610 atoms create_atoms CPU = 0.000949144 secs 1610 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13298.413 0 -13298.413 1964.324 761 0 -13507.446 0 -13507.446 -24936.051 Loop time of 15.3037 on 1 procs for 761 steps with 3190 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 = -13298.4133554 -13507.4327803 -13507.4460542 Force two-norm initial, final = 56.0337 0.447338 Force max component initial, final = 11.1806 0.0792261 Final line search alpha, max atom move = 0.873652 0.069216 Iterations, force evaluations = 761 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 96.68 Neigh | 0.27536 | 0.27536 | 0.27536 | 0.0 | 1.80 Comm | 0.13721 | 0.13721 | 0.13721 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09481 | | | 0.62 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13093 ave 13093 max 13093 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: 495556 ave 495556 max 495556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495556 Ave neighs/atom = 155.347 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 : 761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.049 | 7.049 | 7.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 761 0 -13507.446 0 -13507.446 -24936.051 38409.471 788 0 -13524.931 0 -13524.931 -668.79503 37800.655 Loop time of 0.339637 on 1 procs for 27 steps with 3190 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13507.4460542 -13524.9298285 -13524.9306679 Force two-norm initial, final = 1309.56 5.24595 Force max component initial, final = 1309.39 2.66242 Final line search alpha, max atom move = 0.000301384 0.000802411 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31219 | 0.31219 | 0.31219 | 0.0 | 91.92 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 4.40 Comm | 0.0026553 | 0.0026553 | 0.0026553 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009843 | | | 2.90 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13080 ave 13080 max 13080 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: 501468 ave 501468 max 501468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501468 Ave neighs/atom = 157.2 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 7.185 | 7.185 | 7.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13524.931 0 -13524.931 -668.79503 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13078 ave 13078 max 13078 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: 501876 ave 501876 max 501876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501876 Ave neighs/atom = 157.328 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) = 7.185 | 7.185 | 7.185 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 -13524.931 -13524.931 40.912839 145.50734 6.3497236 -668.79503 -668.79503 109.91945 -2022.9985 -93.306031 2.2495425 4996.2549 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13078 ave 13078 max 13078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250938 ave 250938 max 250938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 501876 ave 501876 max 501876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501876 Ave neighs/atom = 157.328 Neighbor list builds = 0 Dangerous builds = 0 3190 -13524.9306679231 eV 2.24954247125549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15