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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -44.9784 0) to (15.9011 44.9784 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7822 5.11079 4.79435 Created 178 atoms create_atoms CPU = 0.000226974 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7822 5.11079 4.79435 Created 178 atoms create_atoms CPU = 0.000121117 secs 178 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 351 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4210.4194 0 4210.4194 16088228 178 0 -12713.261 0 -12713.261 -168489.8 Loop time of 1.3087 on 1 procs for 178 steps with 351 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 4210.41939219 -12713.2498903 -12713.2613282 Force two-norm initial, final = 94731.9 1.92897 Force max component initial, final = 36219.8 0.636308 Final line search alpha, max atom move = 0.104239 0.0663283 Iterations, force evaluations = 178 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 89.59 Neigh | 0.09283 | 0.09283 | 0.09283 | 0.0 | 7.09 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006224 | | | 0.48 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18019 ave 18019 max 18019 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: 650580 ave 650580 max 650580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650580 Ave neighs/atom = 1853.5 Neighbor list builds = 7 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -12713.261 0 -12713.261 -168489.8 6857.8713 261 0 -12840.813 0 -12840.813 228964.3 6703.4095 Loop time of 0.480322 on 1 procs for 83 steps with 351 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 = -12713.2613282 -12840.8011463 -12840.8125489 Force two-norm initial, final = 4409.59 52.0434 Force max component initial, final = 3938.75 44.673 Final line search alpha, max atom move = 2.67625e-05 0.00119556 Iterations, force evaluations = 83 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44043 | 0.44043 | 0.44043 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02896 | | | 6.03 Nlocal: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18019 ave 18019 max 18019 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: 650820 ave 650820 max 650820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650820 Ave neighs/atom = 1854.19 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12840.813 0 -12840.813 228964.3 Loop time of 2.14577e-06 on 1 procs for 0 steps with 351 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: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16641 ave 16641 max 16641 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: 661950 ave 661950 max 661950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661950 Ave neighs/atom = 1885.9 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) = 10.44 | 10.44 | 10.44 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 -12840.813 -12840.813 15.203559 89.95674 4.9013622 228964.3 228964.3 -10208.909 702786.36 -5684.5596 2.7286075 2172.8529 Loop time of 1.19209e-06 on 1 procs for 0 steps with 351 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: 351 ave 351 max 351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16641 ave 16641 max 16641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330975 ave 330975 max 330975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661950 ave 661950 max 661950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661950 Ave neighs/atom = 1885.9 Neighbor list builds = 0 Dangerous builds = 0 351 -12840.8125488759 eV 2.72860748293411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01