LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -67.2349 0) to (33.6156 67.2349 3.64613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14121 5.14121 3.64613 Created 682 atoms create_atoms CPU = 0.000915051 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14121 5.14121 3.64613 Created 682 atoms create_atoms CPU = 0.000683069 secs 682 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 32 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 5 atoms, new total = 1359 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 32 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) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5204.1045 0 -5204.1045 18544.996 54 0 -5296.0779 0 -5296.0779 664.21965 Loop time of 0.70927 on 1 procs for 54 steps with 1359 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5204.10446702 -5296.07317654 -5296.07793872 Force two-norm initial, final = 68.1762 0.343726 Force max component initial, final = 16.4903 0.0927018 Final line search alpha, max atom move = 0.878558 0.0814439 Iterations, force evaluations = 54 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6739 | 0.6739 | 0.6739 | 0.0 | 95.01 Neigh | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.02 Comm | 0.0095575 | 0.0095575 | 0.0095575 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004393 | | | 0.62 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12621 ave 12621 max 12621 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: 303136 ave 303136 max 303136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303136 Ave neighs/atom = 223.058 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.936 | 5.936 | 5.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5296.0779 0 -5296.0779 664.21965 16481.518 57 0 -5296.125 0 -5296.125 -1048.5103 16498.501 Loop time of 0.043793 on 1 procs for 3 steps with 1359 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5296.07793872 -5296.12396787 -5296.1249733 Force two-norm initial, final = 34.2687 4.12132 Force max component initial, final = 32.4935 4.00069 Final line search alpha, max atom move = 0.000133221 0.000532977 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041996 | 0.041996 | 0.041996 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001279 | | | 2.92 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12615 ave 12615 max 12615 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: 303110 ave 303110 max 303110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303110 Ave neighs/atom = 223.039 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 32 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) = 6.074 | 6.074 | 6.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5296.125 0 -5296.125 -1048.5103 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1359 atoms 139.8% 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12627 ave 12627 max 12627 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: 303018 ave 303018 max 303018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303018 Ave neighs/atom = 222.971 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) = 6.074 | 6.074 | 6.074 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 -5296.125 -5296.125 33.574588 134.46975 3.6543421 -1048.5103 -1048.5103 -388.03498 -2847.2542 89.758209 2.3025396 140.53299 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1359 atoms 209.7% 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12627 ave 12627 max 12627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151509 ave 151509 max 151509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303018 ave 303018 max 303018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303018 Ave neighs/atom = 222.971 Neighbor list builds = 0 Dangerous builds = 0 1359 -5296.12497330489 eV 2.3025396499466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00