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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -49.1101 0) to (40.0949 49.1101 9.92092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72785 5.67893 6.61395 Created 1184 atoms create_atoms CPU = 0.000355959 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72785 5.67893 6.61395 Created 1184 atoms create_atoms CPU = 0.000262022 secs 1184 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 24 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.029 | 6.029 | 6.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8270.8182 0 -8270.8182 -1843.6337 47 0 -8289.4971 0 -8289.4971 -3528.0497 Loop time of 0.530321 on 1 procs for 47 steps with 2320 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 = -8270.81821593 -8289.49059789 -8289.49708201 Force two-norm initial, final = 13.65 0.174354 Force max component initial, final = 2.39072 0.0112278 Final line search alpha, max atom move = 1 0.0112278 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51469 | 0.51469 | 0.51469 | 0.0 | 97.05 Neigh | 0.00736 | 0.00736 | 0.00736 | 0.0 | 1.39 Comm | 0.0040588 | 0.0040588 | 0.0040588 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00421 | | | 0.79 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272 ave 8272 max 8272 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: 323984 ave 323984 max 323984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323984 Ave neighs/atom = 139.648 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.029 | 6.029 | 6.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -8289.4971 0 -8289.4971 -3528.0497 39069.912 51 0 -8289.7093 0 -8289.7093 -319.72056 38906.469 Loop time of 0.0581841 on 1 procs for 4 steps with 2320 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8289.49708201 -8289.70774249 -8289.70931005 Force two-norm initial, final = 125.192 0.211335 Force max component initial, final = 100.493 0.0325161 Final line search alpha, max atom move = 0.000150733 4.90124e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056305 | 0.056305 | 0.056305 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 2.57 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 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: 324128 ave 324128 max 324128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324128 Ave neighs/atom = 139.71 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 6.167 | 6.167 | 6.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8289.7093 0 -8289.7093 -319.72056 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268 ave 8268 max 8268 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: 324288 ave 324288 max 324288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324288 Ave neighs/atom = 139.779 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) = 6.167 | 6.167 | 6.167 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 -8289.7093 -8289.7093 40.047736 98.220222 9.8910621 -319.72056 -319.72056 -0.73084401 -959.76583 1.3349905 2.5795397 1906.0607 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268 ave 8268 max 8268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162144 ave 162144 max 162144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324288 ave 324288 max 324288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324288 Ave neighs/atom = 139.779 Neighbor list builds = 0 Dangerous builds = 0 2320 -8289.7093100493 eV 2.57953965067264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00