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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -67.8549 0) to (23.9891 67.8549 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13673 6.31175 5.17361 Created 690 atoms create_atoms CPU = 0.000450134 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13673 6.31175 5.17361 Created 690 atoms create_atoms CPU = 0.000371933 secs 690 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1374 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5467.7566 0 -5467.7566 23331.425 587 0 -5547.6512 0 -5547.6512 -65479.865 Loop time of 6.29473 on 1 procs for 587 steps with 1374 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5467.7566229 -5547.64581565 -5547.65122733 Force two-norm initial, final = 132.708 0.227417 Force max component initial, final = 38.097 0.0204583 Final line search alpha, max atom move = 1 0.0204583 Iterations, force evaluations = 587 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1228 | 6.1228 | 6.1228 | 0.0 | 97.27 Neigh | 0.067652 | 0.067652 | 0.067652 | 0.0 | 1.07 Comm | 0.067084 | 0.067084 | 0.067084 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03715 | | | 0.59 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8851 ave 8851 max 8851 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: 236772 ave 236772 max 236772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236772 Ave neighs/atom = 172.323 Neighbor list builds = 11 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 587 0 -5547.6512 0 -5547.6512 -65479.865 16842.964 664 0 -5586.9675 0 -5586.9675 -30512.638 16601.481 Loop time of 0.449604 on 1 procs for 77 steps with 1374 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5547.65122733 -5586.96216116 -5586.96747959 Force two-norm initial, final = 1230.76 3.11404 Force max component initial, final = 1226.37 1.68809 Final line search alpha, max atom move = 5.1618e-05 8.71356e-05 Iterations, force evaluations = 77 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42272 | 0.42272 | 0.42272 | 0.0 | 94.02 Neigh | 0.0072081 | 0.0072081 | 0.0072081 | 0.0 | 1.60 Comm | 0.0045247 | 0.0045247 | 0.0045247 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01515 | | | 3.37 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9091 ave 9091 max 9091 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: 237980 ave 237980 max 237980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237980 Ave neighs/atom = 173.202 Neighbor list builds = 1 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.669 | 5.669 | 5.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5586.9675 0 -5586.9675 -30512.638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 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: 232240 ave 232240 max 232240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232240 Ave neighs/atom = 169.025 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) = 5.669 | 5.669 | 5.669 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 -5586.9675 -5586.9675 22.574642 135.7099 5.4189412 -30512.638 -30512.638 -26.684685 -91681.869 170.63916 2.3184722 2048.2359 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116120 ave 116120 max 116120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232240 ave 232240 max 232240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232240 Ave neighs/atom = 169.025 Neighbor list builds = 0 Dangerous builds = 0 1374 -5586.96747958913 eV 2.31847220835302 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06