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 = 4.05 4.05 4.05 Created orthogonal box = (0 -61.1577 0) to (43.2422 61.1577 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82771 6.97366 5.72756 Created 915 atoms create_atoms CPU = 0.000506163 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82771 6.97366 5.72756 Created 915 atoms create_atoms CPU = 0.000411987 secs 915 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 29 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1824 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.972 | 5.972 | 5.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6088.4249 0 -6088.4249 3652.5847 36 0 -6118.5908 0 -6118.5908 2716.5546 Loop time of 0.39046 on 1 procs for 36 steps with 1824 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 = -6088.42487761 -6118.58620481 -6118.59081347 Force two-norm initial, final = 20.6156 0.155839 Force max component initial, final = 3.56035 0.0237974 Final line search alpha, max atom move = 1 0.0237974 Iterations, force evaluations = 36 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37808 | 0.37808 | 0.37808 | 0.0 | 96.83 Neigh | 0.0060279 | 0.0060279 | 0.0060279 | 0.0 | 1.54 Comm | 0.0037844 | 0.0037844 | 0.0037844 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00257 | | | 0.66 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924 ave 9924 max 9924 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: 317896 ave 317896 max 317896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317896 Ave neighs/atom = 174.285 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.972 | 5.972 | 5.972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -6118.5908 0 -6118.5908 2716.5546 30294.14 38 0 -6118.6162 0 -6118.6162 1449.3237 30342.666 Loop time of 0.022131 on 1 procs for 2 steps with 1824 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6118.59081347 -6118.61493172 -6118.61623013 Force two-norm initial, final = 39.7946 0.690854 Force max component initial, final = 33.4634 0.500039 Final line search alpha, max atom move = 0.000242467 0.000121243 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021462 | 0.021462 | 0.021462 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004866 | | | 2.20 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9872 ave 9872 max 9872 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: 317430 ave 317430 max 317430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317430 Ave neighs/atom = 174.03 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6118.6162 0 -6118.6162 1449.3237 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1824 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 | | 1.907e-06 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9872 ave 9872 max 9872 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: 317326 ave 317326 max 317326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317326 Ave neighs/atom = 173.973 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) = 6.11 | 6.11 | 6.11 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 -6118.6162 -6118.6162 43.254669 122.31541 5.7350809 1449.3237 1449.3237 23.806166 4297.727 26.438066 2.6564695 842.63182 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9872 ave 9872 max 9872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158663 ave 158663 max 158663 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317326 ave 317326 max 317326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317326 Ave neighs/atom = 173.973 Neighbor list builds = 0 Dangerous builds = 0 1824 -6100.61517133051 eV 2.65646948640711 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00