LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -75.334 0) to (75.33 75.334 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66063 5.66063 4.04976 Created 1386 atoms create_atoms CPU = 0.000485182 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66063 5.66063 4.04976 Created 1386 atoms create_atoms CPU = 0.000373125 secs 1386 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 18 35 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 18 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9047.765 0 -9047.765 -254.02669 151 0 -9070.5289 0 -9070.5289 -5707.8161 Loop time of 3.46062 on 1 procs for 151 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9047.76499758 -9070.52890647 -9070.52890647 Force two-norm initial, final = 22.1729 0.0337461 Force max component initial, final = 4.2788 0.0051341 Final line search alpha, max atom move = 7.62939e-06 3.91701e-08 Iterations, force evaluations = 151 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3885 | 3.3885 | 3.3885 | 0.0 | 97.92 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.77 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01718 | | | 0.50 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16009 ave 16009 max 16009 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: 472284 ave 472284 max 472284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472284 Ave neighs/atom = 172.492 Neighbor list builds = 3 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -9070.5289 0 -9070.5289 -5707.8161 45964.066 220 0 -9070.9564 0 -9070.9564 -1207.6552 45689.065 Loop time of 1.82066 on 1 procs for 69 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9070.52890647 -9070.95638979 -9070.95638979 Force two-norm initial, final = 194.792 0.315861 Force max component initial, final = 144.3 0.252618 Final line search alpha, max atom move = 7.21382e-08 1.82234e-08 Iterations, force evaluations = 69 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014438 | 0.014438 | 0.014438 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04879 | | | 2.68 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16032 ave 16032 max 16032 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: 472736 ave 472736 max 472736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472736 Ave neighs/atom = 172.657 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 18 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 9.98 | 9.98 | 9.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9070.9564 0 -9070.9564 -1207.6552 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16042 ave 16042 max 16042 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: 473572 ave 473572 max 473572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473572 Ave neighs/atom = 172.963 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.98 | 9.98 | 9.98 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 -9070.9564 -9070.9564 75.254328 150.66801 4.0295795 -1207.6552 -1207.6552 5.7614006 -3619.9127 -8.8143904 2.5311784 844.72826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2738 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 | | 1.907e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16042 ave 16042 max 16042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236786 ave 236786 max 236786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473572 ave 473572 max 473572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473572 Ave neighs/atom = 172.963 Neighbor list builds = 0 Dangerous builds = 0 2738 -9070.95638978507 eV 2.53117837181607 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05