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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -41.3365 0) to (17.8977 41.3365 6.32778) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 Created 396 atoms create_atoms CPU = 0.00030303 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 Created 396 atoms create_atoms CPU = 0.000176907 secs 396 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 19 2 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 752 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.003 | 5.003 | 5.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2414.6828 0 -2414.6828 -1928.8994 63 0 -2446.4033 0 -2446.4033 -26093.873 Loop time of 0.367658 on 1 procs for 63 steps with 752 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2414.68278324 -2446.40130621 -2446.40328657 Force two-norm initial, final = 15.8866 0.157002 Force max component initial, final = 2.69928 0.0137496 Final line search alpha, max atom move = 1 0.0137496 Iterations, force evaluations = 63 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36137 | 0.36137 | 0.36137 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040257 | 0.0040257 | 0.0040257 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002259 | | | 0.61 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 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: 165808 ave 165808 max 165808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165808 Ave neighs/atom = 220.489 Neighbor list builds = 0 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2446.4033 0 -2446.4033 -26093.873 9362.9204 75 0 -2447.152 0 -2447.152 -13498.431 9264.1984 Loop time of 0.0353551 on 1 procs for 12 steps with 752 atoms 113.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2446.40328657 -2447.15201804 -2447.15202141 Force two-norm initial, final = 144.432 1.38119 Force max component initial, final = 141.357 1.07751 Final line search alpha, max atom move = 0.00591217 0.00637041 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033734 | 0.033734 | 0.033734 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001204 | | | 3.40 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6156 ave 6156 max 6156 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: 168208 ave 168208 max 168208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168208 Ave neighs/atom = 223.681 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2447.152 0 -2447.152 -13498.431 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 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: 168592 ave 168592 max 168592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168592 Ave neighs/atom = 224.191 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.145 | 5.145 | 5.145 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 -2447.152 -2447.152 17.705146 82.673046 6.3291355 -13498.431 -13498.431 184.34283 -40548.835 -130.80123 2.4370467 553.73805 Loop time of 1.90735e-06 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84296 ave 84296 max 84296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168592 ave 168592 max 168592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168592 Ave neighs/atom = 224.191 Neighbor list builds = 0 Dangerous builds = 0 752 -2447.15202141205 eV 2.43704674231357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00