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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -54.218 0) to (38.3356 54.218 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72172 5.25963 4.68343 Created 1080 atoms create_atoms CPU = 0.000701189 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72172 5.25963 4.68343 Created 1080 atoms create_atoms CPU = 0.000683069 secs 1080 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 29 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.44 | 6.44 | 6.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8162.3757 0 -8162.3757 27057.851 207 0 -8292.6282 0 -8292.6282 158246.54 Loop time of 4.03564 on 1 procs for 207 steps with 2128 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 = -8162.37566007 -8292.62049662 -8292.62816468 Force two-norm initial, final = 133.037 0.557151 Force max component initial, final = 23.6482 0.0420178 Final line search alpha, max atom move = 0.42912 0.0180307 Iterations, force evaluations = 207 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9638 | 3.9638 | 3.9638 | 0.0 | 98.22 Neigh | 0.021327 | 0.021327 | 0.021327 | 0.0 | 0.53 Comm | 0.031405 | 0.031405 | 0.031405 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01915 | | | 0.47 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459 ave 11459 max 11459 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: 408960 ave 408960 max 408960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408960 Ave neighs/atom = 192.18 Neighbor list builds = 2 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -8292.6282 0 -8292.6282 158246.54 19468.811 659 0 -8484.2267 0 -8484.2267 -13345.913 24371.508 Loop time of 4.30391 on 1 procs for 452 steps with 2128 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 = -8292.62816468 -8484.22113949 -8484.2267081 Force two-norm initial, final = 2831.54 12.4462 Force max component initial, final = 2529.14 6.94618 Final line search alpha, max atom move = 9.42225e-05 0.000654486 Iterations, force evaluations = 452 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1151 | 4.1151 | 4.1151 | 0.0 | 95.61 Neigh | 0.045441 | 0.045441 | 0.045441 | 0.0 | 1.06 Comm | 0.030651 | 0.030651 | 0.030651 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1127 | | | 2.62 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10815 ave 10815 max 10815 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: 329592 ave 329592 max 329592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329592 Ave neighs/atom = 154.883 Neighbor list builds = 5 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 12 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.193 | 6.193 | 6.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8484.2267 0 -8484.2267 -13345.913 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10784 ave 10784 max 10784 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: 329416 ave 329416 max 329416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329416 Ave neighs/atom = 154.801 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) = 6.193 | 6.193 | 6.193 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 -8484.2267 -8484.2267 41.769819 108.43595 5.380796 -13345.913 -13345.913 -497.54783 -39105.16 -435.03003 2.3319816 2970.5696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10784 ave 10784 max 10784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164708 ave 164708 max 164708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329416 ave 329416 max 329416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329416 Ave neighs/atom = 154.801 Neighbor list builds = 0 Dangerous builds = 0 2128 -8484.22670810438 eV 2.33198163742893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08