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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -36.7398 0) to (18.3683 36.7398 3.15014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32195 4.32195 3.15014 Created 138 atoms create_atoms CPU = 0.000180006 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32195 4.32195 3.15014 Created 138 atoms create_atoms CPU = 5.19753e-05 secs 138 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 19 1 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 272 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.429 | 4.429 | 4.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1790.4341 0 -1790.4341 48581.839 36 0 -1838.5086 0 -1838.5086 21289.529 Loop time of 0.064991 on 1 procs for 36 steps with 272 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1790.43409701 -1838.50749442 -1838.50864733 Force two-norm initial, final = 70.8368 0.123735 Force max component initial, final = 24.4008 0.0210487 Final line search alpha, max atom move = 1 0.0210487 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063159 | 0.063159 | 0.063159 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005522 | | | 0.85 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 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: 37144 ave 37144 max 37144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37144 Ave neighs/atom = 136.559 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -1838.5086 0 -1838.5086 21289.529 4251.7234 40 0 -1838.5813 0 -1838.5813 11656.975 4267.6396 Loop time of 0.00571895 on 1 procs for 4 steps with 272 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 = -1838.50864733 -1838.57980947 -1838.58131781 Force two-norm initial, final = 44.8552 1.59758 Force max component initial, final = 39.8521 1.36217 Final line search alpha, max atom move = 0.00023624 0.000321798 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052888 | 0.0052888 | 0.0052888 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003171 | | | 5.54 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 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: 37512 ave 37512 max 37512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37512 Ave neighs/atom = 137.912 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1838.5813 0 -1838.5813 11656.975 Loop time of 1.19209e-06 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 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: 37440 ave 37440 max 37440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37440 Ave neighs/atom = 137.647 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) = 4.568 | 4.568 | 4.568 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 -1838.5813 -1838.5813 18.429162 73.479519 3.1514894 11656.975 11656.975 513.08555 34151.165 306.67343 2.5670358 174.32013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37440 ave 37440 max 37440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37440 Ave neighs/atom = 137.647 Neighbor list builds = 0 Dangerous builds = 0 272 -1838.58131781398 eV 2.56703582572193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00