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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -60.06 0) to (60.0559 60.06 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70667 5.70667 4.0398 Created 886 atoms create_atoms CPU = 0.000271797 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70667 5.70667 4.0398 Created 886 atoms create_atoms CPU = 0.000166893 secs 886 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 21 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1744 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4961.1816 0 -4961.1816 570.18048 412 0 -5025.2917 0 -5025.2917 -9116.7345 Loop time of 12.7423 on 1 procs for 412 steps with 1744 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4961.18162099 -5025.29169102 -5025.29169102 Force two-norm initial, final = 26.0015 3.30356e-06 Force max component initial, final = 4.79518 3.31504e-07 Final line search alpha, max atom move = 1 3.31504e-07 Iterations, force evaluations = 412 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 98.67 Neigh | 0.048485 | 0.048485 | 0.048485 | 0.0 | 0.38 Comm | 0.085804 | 0.085804 | 0.085804 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03556 | | | 0.28 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18521 ave 18521 max 18521 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: 688156 ave 688156 max 688156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688156 Ave neighs/atom = 394.585 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -5025.2917 0 -5025.2917 -9116.7345 29142.753 1412 0 -5025.8716 0 -5025.8716 -3764.4587 28931.47 Loop time of 33.0815 on 1 procs for 1000 steps with 1744 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5025.29169102 -5025.87161782 -5025.87161791 Force two-norm initial, final = 138.754 0.0424404 Force max component initial, final = 129.739 0.0288192 Final line search alpha, max atom move = 0.0333815 0.000962028 Iterations, force evaluations = 1000 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.287 | 32.287 | 32.287 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.59 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6011 | | | 1.82 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18542 ave 18542 max 18542 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: 686128 ave 686128 max 686128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686128 Ave neighs/atom = 393.422 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5025.8716 0 -5025.8716 -3764.4587 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18542 ave 18542 max 18542 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: 702448 ave 702448 max 702448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702448 Ave neighs/atom = 402.78 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) = 10.99 | 10.99 | 10.99 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 -5025.8716 -5025.8716 60.220851 120.11992 3.9995264 -3764.4587 -3764.4587 0.52013106 -11295.476 1.5800492 2.5679208 180.85243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18542 ave 18542 max 18542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 351224 ave 351224 max 351224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702448 ave 702448 max 702448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702448 Ave neighs/atom = 402.78 Neighbor list builds = 0 Dangerous builds = 0 1744 -5025.87161790924 eV 2.567920796959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46