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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -33.4497 0) to (23.6502 33.4497 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17356 5.2465 4.68343 Created 410 atoms create_atoms CPU = 0.000221014 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17356 5.2465 4.68343 Created 410 atoms create_atoms CPU = 0.000168085 secs 410 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 18 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 796 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.978 | 4.978 | 4.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3063.8244 0 -3063.8244 4917.6013 88 0 -3099.5427 0 -3099.5427 107509.09 Loop time of 0.710846 on 1 procs for 88 steps with 796 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 = -3063.82437866 -3099.54008908 -3099.54273325 Force two-norm initial, final = 30.9607 0.282451 Force max component initial, final = 10.5602 0.0282161 Final line search alpha, max atom move = 0.64714 0.0182598 Iterations, force evaluations = 88 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69511 | 0.69511 | 0.69511 | 0.0 | 97.79 Neigh | 0.0045989 | 0.0045989 | 0.0045989 | 0.0 | 0.65 Comm | 0.0072155 | 0.0072155 | 0.0072155 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003925 | | | 0.55 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949 ave 5949 max 5949 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: 153208 ave 153208 max 153208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153208 Ave neighs/atom = 192.472 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.978 | 4.978 | 4.978 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -3099.5427 0 -3099.5427 107509.09 7410.0524 678 0 -3214.4853 0 -3214.4853 22173.731 8324.1858 Loop time of 2.36446 on 1 procs for 590 steps with 796 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3099.54273325 -3214.48456979 -3214.48525106 Force two-norm initial, final = 506.319 4.1705 Force max component initial, final = 427.104 1.94349 Final line search alpha, max atom move = 0.000242719 0.000471722 Iterations, force evaluations = 590 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 94.74 Neigh | 0.029378 | 0.029378 | 0.029378 | 0.0 | 1.24 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07358 | | | 3.11 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5327 ave 5327 max 5327 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: 137968 ave 137968 max 137968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137968 Ave neighs/atom = 173.327 Neighbor list builds = 8 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3214.4853 0 -3214.4853 22173.731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359 ave 5359 max 5359 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: 132432 ave 132432 max 132432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132432 Ave neighs/atom = 166.372 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) = 5.111 | 5.111 | 5.111 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 -3214.4853 -3214.4853 21.280447 66.899435 5.8470738 22173.731 22173.731 -336.5865 67275.498 -417.71868 2.2552223 1860.5764 Loop time of 1.90735e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359 ave 5359 max 5359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66216 ave 66216 max 66216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132432 ave 132432 max 132432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132432 Ave neighs/atom = 166.372 Neighbor list builds = 0 Dangerous builds = 0 796 -3214.48525106316 eV 2.25522233455832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03