LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -55.039997 0.0000000) to (27.518192 55.039997 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 465 atoms create_atoms CPU = 0.000 seconds 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 465 atoms create_atoms CPU = 0.000 seconds 465 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 920 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3217.088 0 -3217.088 7615.8671 61 0 -3244.6305 0 -3244.6305 -4221.6918 Loop time of 0.939393 on 1 procs for 61 steps with 920 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 = -3217.08803097424 -3244.62748937026 -3244.63053098446 Force two-norm initial, final = 49.307251 0.17115111 Force max component initial, final = 10.912232 0.054418066 Final line search alpha, max atom move = 1.0000000 0.054418066 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93034 | 0.93034 | 0.93034 | 0.0 | 99.04 Neigh | 0.002247 | 0.002247 | 0.002247 | 0.0 | 0.24 Comm | 0.0040575 | 0.0040575 | 0.0040575 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002744 | | | 0.29 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478.00 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71096.0 ave 71096 max 71096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71096 Ave neighs/atom = 77.278261 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3244.6305 0 -3244.6305 -4221.6918 10945.465 64 0 -3244.6815 0 -3244.6815 34.922467 10912.011 Loop time of 0.0516352 on 1 procs for 3 steps with 920 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 = -3244.63053098446 -3244.67918495595 -3244.6815152404 Force two-norm initial, final = 44.699934 0.19084803 Force max component initial, final = 34.292706 0.046323456 Final line search alpha, max atom move = 0.00028203937 1.3065038e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050815 | 0.050815 | 0.050815 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002072 | 0.0002072 | 0.0002072 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006126 | | | 1.19 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916.00 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71182.0 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 77.371739 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.709 | 4.709 | 4.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.6815 0 -3244.6815 34.922467 Loop time of 2.30002e-06 on 1 procs for 0 steps with 920 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920.00 ave 4920 max 4920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71190.0 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 77.380435 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) = 4.709 | 4.709 | 4.709 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 -3244.6815 -3244.6815 27.502772 110.07999 3.6042915 34.922467 34.922467 -2.0290422 105.76746 1.0289798 2.2901314 467.97787 Loop time of 2.30002e-06 on 1 procs for 0 steps with 920 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920.00 ave 4920 max 4920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35595.0 ave 35595 max 35595 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71190.0 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 77.380435 Neighbor list builds = 0 Dangerous builds = 0 920 -3244.6815152404 eV 2.29013144665147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01