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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -68.5648 0) to (68.5608 68.5648 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4564 5.4564 4.03299 Created 1157 atoms create_atoms CPU = 0.000313997 secs 1157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4564 5.4564 4.03299 Created 1157 atoms create_atoms CPU = 0.000212193 secs 1157 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2283 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6574.644 0 -6574.644 655.67606 407 0 -6637.8508 0 -6637.8508 -6796.0964 Loop time of 23.1504 on 1 procs for 407 steps with 2283 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 = -6574.643965 -6637.85079173 -6637.85079173 Force two-norm initial, final = 32.1625 6.63163e-05 Force max component initial, final = 5.6568 8.46809e-06 Final line search alpha, max atom move = 1 8.46809e-06 Iterations, force evaluations = 407 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.94 | 22.94 | 22.94 | 0.0 | 99.09 Neigh | 0.068948 | 0.068948 | 0.068948 | 0.0 | 0.30 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03507 | | | 0.15 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28437 ave 28437 max 28437 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: 1.5098e+06 ave 1.5098e+06 max 1.5098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509804 Ave neighs/atom = 661.325 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 : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 407 0 -6637.8508 0 -6637.8508 -6796.0964 37917.032 1407 0 -6638.2574 0 -6638.2574 -2164.6396 37676.677 Loop time of 61.6579 on 1 procs for 1000 steps with 2283 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 = -6637.85079173 -6638.25736652 -6638.25736654 Force two-norm initial, final = 177.842 0.0174636 Force max component initial, final = 135.231 0.0105949 Final line search alpha, max atom move = 0.134959 0.00142988 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.72 | 60.72 | 60.72 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25991 | 0.25991 | 0.25991 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6781 | | | 1.10 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28453 ave 28453 max 28453 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: 1.50437e+06 ave 1.50437e+06 max 1.50437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504372 Ave neighs/atom = 658.945 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.32 | 14.32 | 14.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6638.2574 0 -6638.2574 -2164.6396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2283 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: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28509 ave 28509 max 28509 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: 1.50904e+06 ave 1.50904e+06 max 1.50904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509040 Ave neighs/atom = 660.99 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) = 14.32 | 14.32 | 14.32 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 -6638.2574 -6638.2574 68.307942 137.12968 4.0222582 -2164.6396 -2164.6396 -0.44888069 -6493.2347 -0.23531672 2.5277818 957.79029 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2283 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: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28509 ave 28509 max 28509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754520 ave 754520 max 754520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50904e+06 ave 1.50904e+06 max 1.50904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509040 Ave neighs/atom = 660.99 Neighbor list builds = 0 Dangerous builds = 0 2283 -6638.25736653571 eV 2.52778178681226 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:25