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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -46.1663 0) to (9.23244 46.1663 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53946 5.53946 4.12887 Created 102 atoms create_atoms CPU = 0.000198126 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53946 5.53946 4.12887 Created 102 atoms create_atoms CPU = 6.10352e-05 secs 102 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 = 3 21 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 3 21 1 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -729.76751 0 -729.76751 -3644.6217 41 0 -733.14444 0 -733.14444 -6805.6725 Loop time of 0.11734 on 1 procs for 41 steps with 198 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -729.767506234 -733.143837821 -733.144442758 Force two-norm initial, final = 6.8379 0.0474508 Force max component initial, final = 3.59901 0.0108137 Final line search alpha, max atom move = 1 0.0108137 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11395 | 0.11395 | 0.11395 | 0.0 | 97.11 Neigh | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.83 Comm | 0.001734 | 0.001734 | 0.001734 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006897 | | | 0.59 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3696 ave 3696 max 3696 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: 35140 ave 35140 max 35140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35140 Ave neighs/atom = 177.475 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -733.14444 0 -733.14444 -6805.6725 3519.678 46 0 -733.19734 0 -733.19734 -161.08324 3496.5404 Loop time of 0.00890112 on 1 procs for 5 steps with 198 atoms 112.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -733.144442758 -733.197239934 -733.19733754 Force two-norm initial, final = 22.3964 0.0963813 Force max component initial, final = 16.64 0.030664 Final line search alpha, max atom move = 0.00330006 0.000101193 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0084343 | 0.0084343 | 0.0084343 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003352 | | | 3.77 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684 ave 3684 max 3684 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: 34968 ave 34968 max 34968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34968 Ave neighs/atom = 176.606 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 = 2 21 1 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -733.19734 0 -733.19734 -161.08324 Loop time of 1.19209e-06 on 1 procs for 0 steps with 198 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 | | 1.192e-06 | | |100.00 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3696 ave 3696 max 3696 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: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 180.687 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) = 4.59 | 4.59 | 4.59 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 -733.19734 -733.19734 9.1965608 92.33263 4.1177303 -161.08324 -161.08324 4.3736753 -479.02753 -8.5958636 2.6068299 164.66374 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3696 ave 3696 max 3696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17888 ave 17888 max 17888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 180.687 Neighbor list builds = 0 Dangerous builds = 0 198 -733.197337540204 eV 2.60682988239329 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00