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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -47.9673 0) to (27.6918 47.9673 6.40941) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93396 5.70996 6.40941 Created 676 atoms create_atoms CPU = 0.00033021 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93396 5.70996 6.40941 Created 676 atoms create_atoms CPU = 0.000296831 secs 676 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1337 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5230.3807 0 -5230.3807 26203.321 216 0 -5362.8737 0 -5362.8737 -71339.309 Loop time of 2.79181 on 1 procs for 216 steps with 1337 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 = -5230.38072152 -5362.86954174 -5362.87369361 Force two-norm initial, final = 157.442 0.247612 Force max component initial, final = 32.9694 0.0890894 Final line search alpha, max atom move = 1 0.0890894 Iterations, force evaluations = 216 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7306 | 2.7306 | 2.7306 | 0.0 | 97.81 Neigh | 0.027142 | 0.027142 | 0.027142 | 0.0 | 0.97 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01332 | | | 0.48 Nlocal: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 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: 207696 ave 207696 max 207696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207696 Ave neighs/atom = 155.345 Neighbor list builds = 5 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 : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -5362.8737 0 -5362.8737 -71339.309 17027.285 247 0 -5379.1314 0 -5379.1314 -14466.757 16302.866 Loop time of 0.234661 on 1 procs for 31 steps with 1337 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5362.87369361 -5379.12688356 -5379.13142142 Force two-norm initial, final = 1010.49 5.75753 Force max component initial, final = 813.439 2.61321 Final line search alpha, max atom move = 0.000186081 0.00048627 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22827 | 0.22827 | 0.22827 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005035 | | | 2.15 Nlocal: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 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: 208284 ave 208284 max 208284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208284 Ave neighs/atom = 155.785 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.629 | 5.629 | 5.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5379.1314 0 -5379.1314 -14466.757 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1337 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: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 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: 213614 ave 213614 max 213614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213614 Ave neighs/atom = 159.771 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) = 5.629 | 5.629 | 5.629 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 -5379.1314 -5379.1314 26.844571 95.934691 6.3304097 -14466.757 -14466.757 166.80838 -43313.431 -253.6498 2.2376141 3023.1285 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1337 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 | | 1.907e-06 | | |100.00 Nlocal: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106807 ave 106807 max 106807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213614 ave 213614 max 213614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213614 Ave neighs/atom = 159.771 Neighbor list builds = 0 Dangerous builds = 0 1337 -5379.13142142204 eV 2.23761414849771 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03