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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -30.6459 0) to (30.643 30.6459 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.06765 4.06765 2.88265 Created 227 atoms create_atoms CPU = 0.00022912 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.06765 4.06765 2.88265 Created 227 atoms create_atoms CPU = 7.20024e-05 secs 227 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 15 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 442 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.883 | 4.883 | 4.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1663.9471 0 -1663.9471 6835.1674 91 0 -1706.4616 0 -1706.4616 -26316.52 Loop time of 0.422495 on 1 procs for 91 steps with 442 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1663.9471485 -1706.45997255 -1706.46162691 Force two-norm initial, final = 54.4357 0.165896 Force max component initial, final = 24.9847 0.0199518 Final line search alpha, max atom move = 1 0.0199518 Iterations, force evaluations = 91 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40938 | 0.40938 | 0.40938 | 0.0 | 96.90 Neigh | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.65 Comm | 0.007632 | 0.007632 | 0.007632 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002717 | | | 0.64 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207 ave 6207 max 6207 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: 101172 ave 101172 max 101172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101172 Ave neighs/atom = 228.896 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.883 | 4.883 | 4.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -1706.4616 0 -1706.4616 -26316.52 5414.086 128 0 -1709.5195 0 -1709.5195 6960.9846 5301.5188 Loop time of 0.0786331 on 1 procs for 37 steps with 442 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1706.46162691 -1709.51819373 -1709.51953138 Force two-norm initial, final = 156.628 3.4284 Force max component initial, final = 156.574 3.05452 Final line search alpha, max atom move = 0.00128028 0.00391065 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074039 | 0.074039 | 0.074039 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003423 | | | 4.35 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 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: 99864 ave 99864 max 99864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99864 Ave neighs/atom = 225.937 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1709.5195 0 -1709.5195 6960.9846 Loop time of 2.14577e-06 on 1 procs for 0 steps with 442 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 | | 2.146e-06 | | |100.00 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 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: 101748 ave 101748 max 101748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101748 Ave neighs/atom = 230.199 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) = 5.021 | 5.021 | 5.021 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 -1709.5195 -1709.5195 31.149009 61.29175 2.7768604 6960.9846 6960.9846 113.03433 19880.686 889.23337 2.3941773 204.03332 Loop time of 2.14577e-06 on 1 procs for 0 steps with 442 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 | | 2.146e-06 | | |100.00 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50874 ave 50874 max 50874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101748 ave 101748 max 101748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101748 Ave neighs/atom = 230.199 Neighbor list builds = 0 Dangerous builds = 0 442 -1709.51953138137 eV 2.39417730383595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00