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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -64.0978 0) to (26.1663 64.0978 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27992 5.55482 6.04285 Created 1205 atoms create_atoms CPU = 0.000509977 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27992 5.55482 6.04285 Created 1205 atoms create_atoms CPU = 0.000458002 secs 1205 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 33 3 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2368 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9404.4891 0 -9404.4891 -5055.4967 289 0 -9559.9386 0 -9559.9386 -83138.172 Loop time of 5.35306 on 1 procs for 289 steps with 2368 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 = -9404.48910587 -9559.92912235 -9559.93863625 Force two-norm initial, final = 8.76408 0.270822 Force max component initial, final = 1.52879 0.0133458 Final line search alpha, max atom move = 1 0.0133458 Iterations, force evaluations = 289 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2026 | 5.2026 | 5.2026 | 0.0 | 97.19 Neigh | 0.089591 | 0.089591 | 0.089591 | 0.0 | 1.67 Comm | 0.032434 | 0.032434 | 0.032434 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02839 | | | 0.53 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 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: 363192 ave 363192 max 363192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363192 Ave neighs/atom = 153.375 Neighbor list builds = 9 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.106 | 6.106 | 6.106 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -9559.9386 0 -9559.9386 -83138.172 30405.275 347 0 -9617.8356 0 -9617.8356 -8465.255 28907.327 Loop time of 0.606261 on 1 procs for 58 steps with 2368 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9559.93863625 -9617.83128532 -9617.83555641 Force two-norm initial, final = 2526.87 38.0453 Force max component initial, final = 2344.64 37.8363 Final line search alpha, max atom move = 3.72011e-05 0.00140755 Iterations, force evaluations = 58 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57753 | 0.57753 | 0.57753 | 0.0 | 95.26 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 1.83 Comm | 0.0033879 | 0.0033879 | 0.0033879 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01423 | | | 2.35 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 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: 374928 ave 374928 max 374928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374928 Ave neighs/atom = 158.331 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.24 | 6.24 | 6.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9617.8356 0 -9617.8356 -8465.255 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2368 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 | | 2.146e-06 | | |100.00 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 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: 375300 ave 375300 max 375300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375300 Ave neighs/atom = 158.488 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) = 6.24 | 6.24 | 6.24 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 -9617.8356 -9617.8356 24.827739 128.19563 9.082335 -8465.255 -8465.255 1989.7856 -27410.673 25.122458 2.4085933 7702.8805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187650 ave 187650 max 187650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375300 ave 375300 max 375300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375300 Ave neighs/atom = 158.488 Neighbor list builds = 0 Dangerous builds = 0 2368 -9617.83555640758 eV 2.40859331716361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06