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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -63.2452 0) to (63.2411 63.2452 4.07372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98581 4.98581 4.07372 Created 965 atoms create_atoms CPU = 0.000365019 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98581 4.98581 4.07372 Created 965 atoms create_atoms CPU = 0.000237942 secs 965 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1904 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.02 | 6.02 | 6.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5807.4082 0 -5807.4082 9.4859994 1225 0 -5824.8099 0 -5824.8099 -2993.618 Loop time of 27.7193 on 1 procs for 1225 steps with 1904 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 = -5807.40824488 -5824.80989945 -5824.80989945 Force two-norm initial, final = 18.2937 3.11582e-05 Force max component initial, final = 3.85898 3.83182e-06 Final line search alpha, max atom move = 1 3.83182e-06 Iterations, force evaluations = 1225 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.379 | 27.379 | 27.379 | 0.0 | 98.77 Neigh | 0.018565 | 0.018565 | 0.018565 | 0.0 | 0.07 Comm | 0.21769 | 0.21769 | 0.21769 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1042 | | | 0.38 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15004 ave 15004 max 15004 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: 377460 ave 377460 max 377460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377460 Ave neighs/atom = 198.246 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 : 1225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.535 | 9.535 | 9.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1225 0 -5824.8099 0 -5824.8099 -2993.618 32587.267 2225 0 -5824.9241 0 -5824.9241 -830.04914 32439.548 Loop time of 23.2882 on 1 procs for 1000 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5824.80989945 -5824.92414272 -5824.92414272 Force two-norm initial, final = 70.8852 0.00773764 Force max component initial, final = 51.3975 0.00636449 Final line search alpha, max atom move = 0.327487 0.00208429 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5095 | | | 2.19 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15016 ave 15016 max 15016 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: 377592 ave 377592 max 377592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377592 Ave neighs/atom = 198.315 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 9.298 | 9.298 | 9.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5824.9241 0 -5824.9241 -830.04914 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15016 ave 15016 max 15016 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: 377712 ave 377712 max 377712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377712 Ave neighs/atom = 198.378 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) = 9.298 | 9.298 | 9.298 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 -5824.9241 -5824.9241 63.090182 126.49037 4.0649532 -830.04914 -830.04914 -0.31358925 -2489.6646 -0.16921145 2.5463111 1088.5254 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188856 ave 188856 max 188856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377712 ave 377712 max 377712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377712 Ave neighs/atom = 198.378 Neighbor list builds = 0 Dangerous builds = 0 1904 -6097.37781083747 eV 2.54631114984173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:51