LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -43.0561 0) to (43.0521 43.0561 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71488 5.71488 4.05 Created 454 atoms create_atoms CPU = 0.000204086 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71488 5.71488 4.05 Created 454 atoms create_atoms CPU = 8.98838e-05 secs 454 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 11 21 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 888 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2958.2368 0 -2958.2368 -2666.3346 183 0 -2972.8645 0 -2972.8645 -10205.012 Loop time of 1.1961 on 1 procs for 183 steps with 888 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2958.23679419 -2972.86445747 -2972.86445747 Force two-norm initial, final = 11.6731 6.60312e-06 Force max component initial, final = 2.93357 8.95966e-07 Final line search alpha, max atom move = 1 8.95966e-07 Iterations, force evaluations = 183 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007234 | | | 0.60 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502 ave 6502 max 6502 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: 123304 ave 123304 max 123304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123304 Ave neighs/atom = 138.856 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -2972.8645 0 -2972.8645 -10205.012 15014.622 1183 0 -2973.2024 0 -2973.2024 -3275.3976 14880.606 Loop time of 6.42661 on 1 procs for 1000 steps with 888 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2972.86445747 -2973.20239594 -2973.20239638 Force two-norm initial, final = 104.637 0.0871915 Force max component initial, final = 77.5126 0.0846244 Final line search alpha, max atom move = 0.0251313 0.00212672 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1453 | 6.1453 | 6.1453 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065223 | 0.065223 | 0.065223 | 0.0 | 1.01 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2161 | | | 3.36 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6587 ave 6587 max 6587 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: 126112 ave 126112 max 126112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126112 Ave neighs/atom = 142.018 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2973.2024 0 -2973.2024 -3275.3976 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 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: 126788 ave 126788 max 126788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126788 Ave neighs/atom = 142.779 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.125 | 5.125 | 5.125 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 -2973.2024 -2973.2024 42.837863 86.112284 4.0339239 -3275.3976 -3275.3976 9.0660617 -9835.56 0.30114194 2.5968025 258.39203 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63394 ave 63394 max 63394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126788 ave 126788 max 126788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126788 Ave neighs/atom = 142.779 Neighbor list builds = 0 Dangerous builds = 0 888 -2973.20239638335 eV 2.59680251276537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07