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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -72.4342 0) to (44.3545 72.4342 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12943 5.17361 5.97397 Created 2357 atoms create_atoms CPU = 0.000630856 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12943 5.17361 5.97397 Created 2357 atoms create_atoms CPU = 0.000519037 secs 2357 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 ghost atom cutoff = 8 binsize = 4, bins = 12 37 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 4680 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 ghost atom cutoff = 8 binsize = 4, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18613.508 0 -18613.508 14249.222 1042 0 -18988.643 0 -18988.643 -71286.097 Loop time of 35.7998 on 1 procs for 1042 steps with 4680 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 = -18613.5083663 -18988.6260349 -18988.642982 Force two-norm initial, final = 226.092 0.377349 Force max component initial, final = 33.6497 0.049394 Final line search alpha, max atom move = 0.71087 0.0351127 Iterations, force evaluations = 1042 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.811 | 34.811 | 34.811 | 0.0 | 97.24 Neigh | 0.60222 | 0.60222 | 0.60222 | 0.0 | 1.68 Comm | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1959 | | | 0.55 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14923 ave 14923 max 14923 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: 789592 ave 789592 max 789592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789592 Ave neighs/atom = 168.716 Neighbor list builds = 29 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 : 1042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1042 0 -18988.643 0 -18988.643 -71286.097 57579.237 1093 0 -19080.493 0 -19080.493 -23713.38 55921.578 Loop time of 0.850806 on 1 procs for 51 steps with 4680 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 = -18988.642982 -19080.4887417 -19080.4925334 Force two-norm initial, final = 3768.14 5.19981 Force max component initial, final = 3765.57 1.02109 Final line search alpha, max atom move = 7.51028e-05 7.66867e-05 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78362 | 0.78362 | 0.78362 | 0.0 | 92.10 Neigh | 0.041063 | 0.041063 | 0.041063 | 0.0 | 4.83 Comm | 0.0048788 | 0.0048788 | 0.0048788 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02125 | | | 2.50 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14940 ave 14940 max 14940 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: 800004 ave 800004 max 800004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800004 Ave neighs/atom = 170.941 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19080.493 0 -19080.493 -23713.38 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14900 ave 14900 max 14900 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: 798672 ave 798672 max 798672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798672 Ave neighs/atom = 170.656 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) = 11.84 | 11.84 | 11.84 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 -19080.493 -19080.493 42.155691 144.86846 9.1569186 -23713.38 -23713.38 27.379273 -71137.625 -29.894392 2.2358379 4681.9035 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14900 ave 14900 max 14900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 399336 ave 399336 max 399336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798672 ave 798672 max 798672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798672 Ave neighs/atom = 170.656 Neighbor list builds = 0 Dangerous builds = 0 4680 -19080.4925334454 eV 2.23583792665907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36