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 = 3.615 3.615 3.615 Created orthogonal box = (0 -39.1058 0) to (13.0341 39.1058 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 0.000187874 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 8.29697e-05 secs 158 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 5 25 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 310 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1077.1012 0 -1077.1012 4491.0512 43 0 -1085.2888 0 -1085.2888 -84.345879 Loop time of 0.0458422 on 1 procs for 43 steps with 310 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1077.10115784 -1085.28803981 -1085.2888158 Force two-norm initial, final = 7.95826 0.0700507 Force max component initial, final = 2.68121 0.0111099 Final line search alpha, max atom move = 1 0.0111099 Iterations, force evaluations = 43 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04228 | 0.04228 | 0.04228 | 0.0 | 92.23 Neigh | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 3.81 Comm | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006244 | | | 1.36 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2921 ave 2921 max 2921 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: 26616 ave 26616 max 26616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26616 Ave neighs/atom = 85.8581 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1085.2888 0 -1085.2888 -84.345879 3685.1902 46 0 -1085.2928 0 -1085.2928 231.09255 3684.6419 Loop time of 0.00363493 on 1 procs for 3 steps with 310 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1085.2888158 -1085.29275555 -1085.2927674 Force two-norm initial, final = 4.57908 0.224576 Force max component initial, final = 4.48443 0.192212 Final line search alpha, max atom move = 0.00462353 0.0008887 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033109 | 0.0033109 | 0.0033109 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002453 | | | 6.75 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2926 ave 2926 max 2926 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: 26628 ave 26628 max 26628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26628 Ave neighs/atom = 85.8968 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1085.2928 0 -1085.2928 231.09255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2926 ave 2926 max 2926 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: 26628 ave 26628 max 26628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26628 Ave neighs/atom = 85.8968 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) = 4.57 | 4.57 | 4.57 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 -1085.2928 -1085.2928 13.015247 78.211652 3.6196903 231.09255 231.09255 -83.458122 813.08856 -36.35279 2.2203048 151.27087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13314 ave 13314 max 13314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26628 ave 26628 max 26628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26628 Ave neighs/atom = 85.8968 Neighbor list builds = 0 Dangerous builds = 0 310 -1085.29276740066 eV 2.2203047605185 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00