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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -49.1503 0) to (24.5731 49.1503 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64897 4.64897 4.0398 Created 298 atoms create_atoms CPU = 0.000167131 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64897 4.64897 4.0398 Created 298 atoms create_atoms CPU = 5.6982e-05 secs 298 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5 17 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 10 atoms, new total = 586 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 = 5 17 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) = 5.364 | 5.364 | 5.364 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1662.8765 0 -1662.8765 2331.7321 227 0 -1680.9922 0 -1680.9922 -4226.1899 Loop time of 1.98218 on 1 procs for 227 steps with 586 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 = -1662.87647781 -1680.99218546 -1680.99218546 Force two-norm initial, final = 22.546 2.29362e-06 Force max component initial, final = 7.85797 3.99593e-07 Final line search alpha, max atom move = 1 3.99593e-07 Iterations, force evaluations = 227 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9545 | 1.9545 | 1.9545 | 0.0 | 98.60 Neigh | 0.0038879 | 0.0038879 | 0.0038879 | 0.0 | 0.20 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005599 | | | 0.28 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 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: 232476 ave 232476 max 232476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232476 Ave neighs/atom = 396.717 Neighbor list builds = 1 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.365 | 5.365 | 5.365 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -1680.9922 0 -1680.9922 -4226.1899 9758.3526 1227 0 -1681.0867 0 -1681.0867 -1026.4718 9715.6822 Loop time of 9.11947 on 1 procs for 1000 steps with 586 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 = -1680.99218546 -1681.08669995 -1681.08669996 Force two-norm initial, final = 32.0951 0.00237874 Force max component initial, final = 29.1226 0.00197694 Final line search alpha, max atom move = 0.119721 0.000236682 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8264 | 8.8264 | 8.8264 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081085 | 0.081085 | 0.081085 | 0.0 | 0.89 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.212 | | | 2.32 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 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: 231240 ave 231240 max 231240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231240 Ave neighs/atom = 394.608 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) 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 = 5 17 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) = 5.503 | 5.503 | 5.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1681.0867 0 -1681.0867 -1026.4718 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 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: 234296 ave 234296 max 234296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234296 Ave neighs/atom = 399.823 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 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 -1681.0867 -1681.0867 24.366907 98.300618 4.0561747 -1026.4718 -1026.4718 0.32327359 -3079.5758 -0.16298954 2.5250799 309.30084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234296 ave 234296 max 234296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234296 Ave neighs/atom = 399.823 Neighbor list builds = 0 Dangerous builds = 0 586 -1681.0866999574 eV 2.52507993129695 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11