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 = 4.05 4.05 4.05 Created orthogonal box = (0 -61.1577 0) to (43.2422 61.1577 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82771 5.90079 5.72757 Created 916 atoms create_atoms CPU = 0.000416994 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82771 5.90079 5.72757 Created 916 atoms create_atoms CPU = 0.000326872 secs 916 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 32 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6051.7062 0 -6051.7062 6763.6406 33 0 -6095.776 0 -6095.776 1095.6086 Loop time of 0.205383 on 1 procs for 33 steps with 1816 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6051.70619928 -6095.77028672 -6095.77602038 Force two-norm initial, final = 39.8783 0.151953 Force max component initial, final = 7.02245 0.0153659 Final line search alpha, max atom move = 1 0.0153659 Iterations, force evaluations = 33 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19114 | 0.19114 | 0.19114 | 0.0 | 93.07 Neigh | 0.0090659 | 0.0090659 | 0.0090659 | 0.0 | 4.41 Comm | 0.0028527 | 0.0028527 | 0.0028527 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002324 | | | 1.13 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 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: 237736 ave 237736 max 237736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237736 Ave neighs/atom = 130.912 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -6095.776 0 -6095.776 1095.6086 30294.145 34 0 -6095.7789 0 -6095.7789 630.47583 30312.108 Loop time of 0.010149 on 1 procs for 1 steps with 1816 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6095.77602038 -6095.77602038 -6095.77891339 Force two-norm initial, final = 13.8507 0.184503 Force max component initial, final = 9.88099 0.0989563 Final line search alpha, max atom move = 0.000101204 1.00148e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097411 | 0.0097411 | 0.0097411 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002961 | | | 2.92 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7823 ave 7823 max 7823 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: 237688 ave 237688 max 237688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237688 Ave neighs/atom = 130.885 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6095.7789 0 -6095.7789 630.47583 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7823 ave 7823 max 7823 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: 237648 ave 237648 max 237648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237648 Ave neighs/atom = 130.863 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) = 5.69 | 5.69 | 5.69 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 -6095.7789 -6095.7789 43.255101 122.31542 5.7292476 630.47583 630.47583 1.7626797 1894.8968 -5.2319681 2.6395537 1128.2747 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7823 ave 7823 max 7823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118824 ave 118824 max 118824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 237648 ave 237648 max 237648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237648 Ave neighs/atom = 130.863 Neighbor list builds = 0 Dangerous builds = 0 1816 -6095.7789133922 eV 2.63955369374095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00