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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -43.828 0) to (14.608 43.828 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61846 5.61846 4.05153 Created 158 atoms create_atoms CPU = 0.000144958 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61846 5.61846 4.05153 Created 158 atoms create_atoms CPU = 4.88758e-05 secs 158 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 23 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 308 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1025.3572 0 -1025.3572 5319.1757 44 0 -1030.3302 0 -1030.3302 -2150.3015 Loop time of 0.0664198 on 1 procs for 44 steps with 308 atoms 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1025.3571687 -1030.32926862 -1030.33020401 Force two-norm initial, final = 16.3877 0.0900448 Force max component initial, final = 6.49721 0.0225731 Final line search alpha, max atom move = 1 0.0225731 Iterations, force evaluations = 44 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06429 | 0.06429 | 0.06429 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007119 | | | 1.07 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 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: 40568 ave 40568 max 40568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40568 Ave neighs/atom = 131.714 Neighbor list builds = 0 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1030.3302 0 -1030.3302 -2150.3015 5187.8897 46 0 -1030.3363 0 -1030.3363 -521.07672 5179.1772 Loop time of 0.00318503 on 1 procs for 2 steps with 308 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1030.33020401 -1030.3355708 -1030.3362601 Force two-norm initial, final = 8.79889 0.182234 Force max component initial, final = 7.33802 0.118097 Final line search alpha, max atom move = 0.000696908 8.23024e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029888 | 0.0029888 | 0.0029888 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001392 | | | 4.37 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 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: 40728 ave 40728 max 40728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40728 Ave neighs/atom = 132.234 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1030.3363 0 -1030.3363 -521.07672 Loop time of 1.19209e-06 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 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: 40728 ave 40728 max 40728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40728 Ave neighs/atom = 132.234 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) = 4.577 | 4.577 | 4.577 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 -1030.3363 -1030.3363 14.605583 87.656018 4.0453877 -521.07672 -521.07672 -36.52713 -1496.394 -30.309093 2.6323467 206.62959 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20364 ave 20364 max 20364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40728 ave 40728 max 40728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40728 Ave neighs/atom = 132.234 Neighbor list builds = 0 Dangerous builds = 0 308 -1030.3362600984 eV 2.63234669133786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00