LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -49.2329 0) to (49.2289 49.2329 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61672 5.61672 4.03299 Created 598 atoms create_atoms CPU = 0.000237942 secs 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61672 5.61672 4.03299 Created 598 atoms create_atoms CPU = 0.00011301 secs 598 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 15 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1172 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3362.4987 0 -3362.4987 590.88 284 0 -3405.4192 0 -3405.4192 -9698.9511 Loop time of 8.57872 on 1 procs for 284 steps with 1172 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 = -3362.49872235 -3405.41918114 -3405.41918114 Force two-norm initial, final = 21.5652 2.32817e-05 Force max component initial, final = 4.2167 2.12245e-06 Final line search alpha, max atom move = 1 2.12245e-06 Iterations, force evaluations = 284 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4944 | 8.4944 | 8.4944 | 0.0 | 99.02 Neigh | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.24 Comm | 0.048048 | 0.048048 | 0.048048 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01556 | | | 0.18 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17508 ave 17508 max 17508 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: 769960 ave 769960 max 769960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769960 Ave neighs/atom = 656.962 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -3405.4192 0 -3405.4192 -9698.9511 19549.371 1284 0 -3405.7238 0 -3405.7238 -4037.194 19397.37 Loop time of 32.7852 on 1 procs for 1000 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3405.41918114 -3405.72376904 -3405.72376904 Force two-norm initial, final = 107.586 0.00555327 Force max component initial, final = 78.6701 0.00456775 Final line search alpha, max atom move = 0.581482 0.00265607 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.189 | 32.189 | 32.189 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 0.50 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4333 | | | 1.32 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17572 ave 17572 max 17572 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: 766200 ave 766200 max 766200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766200 Ave neighs/atom = 653.754 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 10.91 | 10.91 | 10.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3405.7238 0 -3405.7238 -4037.194 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17572 ave 17572 max 17572 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: 769768 ave 769768 max 769768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769768 Ave neighs/atom = 656.799 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.91 | 10.91 | 10.91 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 -3405.7238 -3405.7238 49.16636 98.465863 4.0067211 -4037.194 -4037.194 -0.37680587 -12111.006 -0.19930492 2.5381687 479.82523 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17572 ave 17572 max 17572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 384884 ave 384884 max 384884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 769768 ave 769768 max 769768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769768 Ave neighs/atom = 656.799 Neighbor list builds = 0 Dangerous builds = 0 1172 -3405.72376904157 eV 2.53816868618785 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41