LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -36.5686 0) to (25.8554 36.5686 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74565 4.73992 4.97587 Created 435 atoms create_atoms CPU = 0.000365973 secs 435 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74565 4.73992 4.97587 Created 435 atoms create_atoms CPU = 0.000236988 secs 435 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 ghost atom cutoff = 8 binsize = 4, bins = 7 19 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 858 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3672.3631 0 -3672.3631 13914.546 45 0 -3709.6826 0 -3709.6826 -5179.1345 Loop time of 0.311099 on 1 procs for 45 steps with 858 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3672.36309219 -3709.67977014 -3709.68257183 Force two-norm initial, final = 48.4595 0.17117 Force max component initial, final = 7.60464 0.0257314 Final line search alpha, max atom move = 1 0.0257314 Iterations, force evaluations = 45 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30642 | 0.30642 | 0.30642 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030227 | 0.0030227 | 0.0030227 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001652 | | | 0.53 Nlocal: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6321 ave 6321 max 6321 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: 170340 ave 170340 max 170340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170340 Ave neighs/atom = 198.531 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3709.6826 0 -3709.6826 -5179.1345 9409.3326 47 0 -3709.7005 0 -3709.7005 -2144.8988 9393.624 Loop time of 0.011719 on 1 procs for 2 steps with 858 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3709.68257183 -3709.70006966 -3709.70049482 Force two-norm initial, final = 28.5877 0.603983 Force max component initial, final = 24.6435 0.486647 Final line search alpha, max atom move = 0.000339791 0.000165358 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011275 | 0.011275 | 0.011275 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003216 | | | 2.74 Nlocal: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306 ave 6306 max 6306 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: 170500 ave 170500 max 170500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170500 Ave neighs/atom = 198.718 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 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3709.7005 0 -3709.7005 -2144.8988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 858 atoms 209.7% 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: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306 ave 6306 max 6306 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: 170516 ave 170516 max 170516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170516 Ave neighs/atom = 198.737 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) = 5.128 | 5.128 | 5.128 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 -3709.7005 -3709.7005 25.8435 73.137159 4.9698555 -2144.8988 -2144.8988 82.964239 -6568.6204 50.959654 2.2766395 428.73107 Loop time of 9.53674e-07 on 1 procs for 0 steps with 858 atoms 209.7% 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: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306 ave 6306 max 6306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85258 ave 85258 max 85258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170516 ave 170516 max 170516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170516 Ave neighs/atom = 198.737 Neighbor list builds = 0 Dangerous builds = 0 858 -3709.7004948212 eV 2.27663951631997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00