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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -48.675 0) to (17.208 48.675 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46134 5.40796 4.68343 Created 434 atoms create_atoms CPU = 0.000336885 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46134 5.40796 4.68343 Created 434 atoms create_atoms CPU = 0.00031209 secs 434 atoms in group lower Displacing atoms ... 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 26 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 854 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3256.5508 0 -3256.5508 35782.375 304 0 -3332.2386 0 -3332.2386 234421.93 Loop time of 2.84689 on 1 procs for 304 steps with 854 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3256.5507767 -3332.23530157 -3332.23861443 Force two-norm initial, final = 114.344 0.360268 Force max component initial, final = 36.8111 0.0367952 Final line search alpha, max atom move = 0.842534 0.0310012 Iterations, force evaluations = 304 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7875 | 2.7875 | 2.7875 | 0.0 | 97.91 Neigh | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.53 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01498 | | | 0.53 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6897 ave 6897 max 6897 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: 162524 ave 162524 max 162524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162524 Ave neighs/atom = 190.309 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 : 304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304 0 -3332.2386 0 -3332.2386 234421.93 7845.6948 1033 0 -3416.4746 0 -3416.4746 -606.82405 9062.2582 Loop time of 3.54461 on 1 procs for 729 steps with 854 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3332.23861443 -3416.47203044 -3416.47463726 Force two-norm initial, final = 1543.39 6.05174 Force max component initial, final = 1287.63 3.98447 Final line search alpha, max atom move = 0.000228822 0.000911735 Iterations, force evaluations = 729 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4011 | 3.4011 | 3.4011 | 0.0 | 95.95 Neigh | 0.007091 | 0.007091 | 0.007091 | 0.0 | 0.20 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1061 | | | 2.99 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6474 ave 6474 max 6474 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: 145764 ave 145764 max 145764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145764 Ave neighs/atom = 170.684 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3416.4746 0 -3416.4746 -606.82405 Loop time of 1.90735e-06 on 1 procs for 0 steps with 854 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: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 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: 141724 ave 141724 max 141724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141724 Ave neighs/atom = 165.953 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) = 5.156 | 5.156 | 5.156 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 -3416.4746 -3416.4746 19.604115 97.349963 4.7484667 -606.82405 -606.82405 -482.2754 -623.97472 -714.22203 2.2856615 2878.034 Loop time of 1.19209e-06 on 1 procs for 0 steps with 854 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: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70862 ave 70862 max 70862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141724 ave 141724 max 141724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141724 Ave neighs/atom = 165.953 Neighbor list builds = 0 Dangerous builds = 0 854 -3416.47463726013 eV 2.28566150989716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06