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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -29.0898 0) to (4.45305 29.0898 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45305 3.6359 4.19838 Created 198 atoms create_atoms CPU = 0.000211954 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45305 3.6359 4.19838 Created 198 atoms create_atoms CPU = 9.01222e-05 secs 198 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 1 13 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 372 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 1 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1095.4387 0 1095.4387 18457906 1 0 1095.4387 0 1095.4387 18457906 Loop time of 0.328036 on 1 procs for 1 steps with 372 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1095.4386612 1095.4386612 1095.4386612 Force two-norm initial, final = 161.289 161.289 Force max component initial, final = 30.5421 30.5421 Final line search alpha, max atom move = 3.81163e-13 1.16415e-11 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32523 | 0.32523 | 0.32523 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006135 | | | 0.19 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9909 ave 9909 max 9909 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: 276288 ave 276288 max 276288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276288 Ave neighs/atom = 742.71 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 1095.4387 0 1095.4387 18457906 1631.555 2 0 1095.4387 0 1095.4387 18457906 1631.555 Loop time of 0.348841 on 1 procs for 1 steps with 372 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1095.4386612 1095.4386612 1095.4386612 Force two-norm initial, final = 26738.2 26738.2 Force max component initial, final = 18937.3 18937.3 Final line search alpha, max atom move = 1.22948e-17 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34213 | 0.34213 | 0.34213 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004698 | | | 1.35 Nlocal: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9909 ave 9909 max 9909 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: 276288 ave 276288 max 276288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276288 Ave neighs/atom = 742.71 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 1 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1095.4387 0 1095.4387 18457906 Loop time of 9.53674e-07 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9909 ave 9909 max 9909 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: 276288 ave 276288 max 276288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276288 Ave neighs/atom = 742.71 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) = 5.708 | 5.708 | 5.708 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 1095.4387 1095.4387 4.4530544 58.179601 6.2975699 18457906 18457906 18596346 18241759 18535613 1.8179518 246.05931 Loop time of 9.53674e-07 on 1 procs for 0 steps with 372 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: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9909 ave 9909 max 9909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138144 ave 138144 max 138144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276288 ave 276288 max 276288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276288 Ave neighs/atom = 742.71 Neighbor list builds = 0 Dangerous builds = 0 372 1095.43866120054 eV 1.81795183242265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00