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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -64.14 0) to (32.0679 64.14 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52894 5.52894 4.21072 Created 466 atoms create_atoms CPU = 0.000273943 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52894 5.52894 4.21072 Created 466 atoms create_atoms CPU = 0.000149965 secs 466 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3418.0201 0 -3418.0201 1087.129 38 0 -3424.8913 0 -3424.8913 -1302.0542 Loop time of 0.280905 on 1 procs for 38 steps with 920 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3418.02005665 -3424.88809961 -3424.89127711 Force two-norm initial, final = 12.9086 0.105614 Force max component initial, final = 4.00091 0.0266182 Final line search alpha, max atom move = 1 0.0266182 Iterations, force evaluations = 38 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26675 | 0.26675 | 0.26675 | 0.0 | 94.96 Neigh | 0.0088639 | 0.0088639 | 0.0088639 | 0.0 | 3.16 Comm | 0.003547 | 0.003547 | 0.003547 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001745 | | | 0.62 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 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: 159020 ave 159020 max 159020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159020 Ave neighs/atom = 172.848 Neighbor list builds = 2 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3424.8913 0 -3424.8913 -1302.0542 17321.486 41 0 -3424.9175 0 -3424.9175 -1.9200119 17263.728 Loop time of 0.0187371 on 1 procs for 3 steps with 920 atoms 106.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3424.89127711 -3424.91742919 -3424.9175019 Force two-norm initial, final = 21.9771 0.11494 Force max component initial, final = 16.5925 0.0270234 Final line search alpha, max atom move = 0.00223468 6.03886e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017876 | 0.017876 | 0.017876 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006332 | | | 3.38 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 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: 159008 ave 159008 max 159008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159008 Ave neighs/atom = 172.835 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3424.9175 0 -3424.9175 -1.9200119 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 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: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 173.035 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) = 5.159 | 5.159 | 5.159 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 -3424.9175 -3424.9175 32.02445 128.27993 4.202369 -1.9200119 -1.9200119 -2.504532 -3.6207976 0.36529398 2.6768215 617.87688 Loop time of 1.19209e-06 on 1 procs for 0 steps with 920 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 | | 1.192e-06 | | |100.00 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79596 ave 79596 max 79596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 173.035 Neighbor list builds = 0 Dangerous builds = 0 920 -3336.55225630358 eV 2.67682147640519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00