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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -44.7182 0) to (21.0787 44.7182 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.19961 6.1373 5.11233 Created 410 atoms create_atoms CPU = 0.00026989 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.19961 6.1373 5.11233 Created 410 atoms create_atoms CPU = 0.000174999 secs 410 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 22 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 806 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2830.1621 0 -2830.1621 1557.3392 66 0 -2845.1365 0 -2845.1365 -6749.4035 Loop time of 0.466525 on 1 procs for 66 steps with 806 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2830.16207293 -2845.13380504 -2845.13649387 Force two-norm initial, final = 19.1579 0.161194 Force max component initial, final = 7.23876 0.0247495 Final line search alpha, max atom move = 1 0.0247495 Iterations, force evaluations = 66 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 97.55 Neigh | 0.0034709 | 0.0034709 | 0.0034709 | 0.0 | 0.74 Comm | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002647 | | | 0.57 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6925 ave 6925 max 6925 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: 162792 ave 162792 max 162792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162792 Ave neighs/atom = 201.975 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2845.1365 0 -2845.1365 -6749.4035 9637.7537 69 0 -2845.1894 0 -2845.1894 -2457.1987 9608.0876 Loop time of 0.014169 on 1 procs for 3 steps with 806 atoms 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2845.13649387 -2845.1875641 -2845.18944295 Force two-norm initial, final = 43.4542 0.542866 Force max component initial, final = 37.1799 0.397516 Final line search alpha, max atom move = 0.000238459 9.4791e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013576 | 0.013576 | 0.013576 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004299 | | | 3.03 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6943 ave 6943 max 6943 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: 163352 ave 163352 max 163352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163352 Ave neighs/atom = 202.67 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2845.1894 0 -2845.1894 -2457.1987 Loop time of 1.19209e-06 on 1 procs for 0 steps with 806 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: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6943 ave 6943 max 6943 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: 166224 ave 166224 max 166224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166224 Ave neighs/atom = 206.233 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) = 5.139 | 5.139 | 5.139 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 -2845.1894 -2845.1894 21.066798 89.436405 5.0994588 -2457.1987 -2457.1987 66.249584 -7492.1873 54.341483 2.4301374 574.5803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 806 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: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6943 ave 6943 max 6943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83112 ave 83112 max 83112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166224 ave 166224 max 166224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166224 Ave neighs/atom = 206.233 Neighbor list builds = 0 Dangerous builds = 0 806 -2845.18944295036 eV 2.43013738601732 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00