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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -38.024 0) to (23.2831 38.024 7.02011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.23329 4.32058 4.68007 Created 530 atoms create_atoms CPU = 0.000213861 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.23329 4.32058 4.68007 Created 530 atoms create_atoms CPU = 0.000130892 secs 530 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 21 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4331.6414 0 -4331.6414 49196.173 40 0 -4487.1902 0 -4487.1902 3804.4055 Loop time of 0.223092 on 1 procs for 40 steps with 1052 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4331.64142221 -4487.1865227 -4487.1901691 Force two-norm initial, final = 265.661 0.223935 Force max component initial, final = 51.8861 0.0716753 Final line search alpha, max atom move = 1 0.0716753 Iterations, force evaluations = 40 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21469 | 0.21469 | 0.21469 | 0.0 | 96.24 Neigh | 0.004519 | 0.004519 | 0.004519 | 0.0 | 2.03 Comm | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001743 | | | 0.78 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219 ave 5219 max 5219 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: 173384 ave 173384 max 173384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173384 Ave neighs/atom = 164.814 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4487.1902 0 -4487.1902 3804.4055 12430.013 41 0 -4487.1936 0 -4487.1936 2677.2741 12438.377 Loop time of 0.0140479 on 1 procs for 1 steps with 1052 atoms 142.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4487.1901691 -4487.1901691 -4487.19355358 Force two-norm initial, final = 14.2578 0.591405 Force max component initial, final = 10.5534 0.435181 Final line search alpha, max atom move = 9.47565e-05 4.12362e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011398 | 0.011398 | 0.011398 | 0.0 | 81.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002531 | | | 18.02 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 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: 173366 ave 173366 max 173366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173366 Ave neighs/atom = 164.797 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.171 | 5.171 | 5.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4487.1936 0 -4487.1936 2677.2741 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 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: 173350 ave 173350 max 173350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173350 Ave neighs/atom = 164.781 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) = 5.171 | 5.171 | 5.171 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 -4487.1936 -4487.1936 23.29128 76.047926 7.022358 2677.2741 2677.2741 43.01938 8044.8762 -56.073243 2.2758839 833.90518 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86675 ave 86675 max 86675 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173350 ave 173350 max 173350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173350 Ave neighs/atom = 164.781 Neighbor list builds = 0 Dangerous builds = 0 1052 -4487.19330276029 eV 2.27588386016578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00