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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -64.9021 0) to (32.4493 64.9021 3.51962) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96283 4.96283 3.51962 Created 682 atoms create_atoms CPU = 0.000343084 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96283 4.96283 3.51962 Created 682 atoms create_atoms CPU = 0.000217915 secs 682 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 35 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.51 | 5.51 | 5.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5974.8219 0 -5974.8219 14196.477 78 0 -6024.2352 0 -6024.2352 -1477.4564 Loop time of 0.743007 on 1 procs for 78 steps with 1356 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5974.82186614 -6024.22962681 -6024.23519647 Force two-norm initial, final = 43.2651 0.267785 Force max component initial, final = 10.6381 0.048004 Final line search alpha, max atom move = 1 0.048004 Iterations, force evaluations = 78 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7221 | 0.7221 | 0.7221 | 0.0 | 97.19 Neigh | 0.0065019 | 0.0065019 | 0.0065019 | 0.0 | 0.88 Comm | 0.0096254 | 0.0096254 | 0.0096254 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004782 | | | 0.64 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10832 ave 10832 max 10832 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: 234876 ave 234876 max 234876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234876 Ave neighs/atom = 173.212 Neighbor list builds = 1 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -6024.2352 0 -6024.2352 -1477.4564 14824.812 80 0 -6024.2424 0 -6024.2424 -333.96412 14815.256 Loop time of 0.146422 on 1 procs for 2 steps with 1356 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6024.23519647 -6024.2424228 -6024.24242298 Force two-norm initial, final = 18.6308 5.03844 Force max component initial, final = 17.9051 4.83504 Final line search alpha, max atom move = 6.84071e-09 3.30751e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13957 | 0.13957 | 0.13957 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005066 | | | 3.46 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 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: 235468 ave 235468 max 235468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235468 Ave neighs/atom = 173.649 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.648 | 5.648 | 5.648 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6024.2424 0 -6024.2424 -333.96412 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 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: 235516 ave 235516 max 235516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235516 Ave neighs/atom = 173.684 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) = 5.648 | 5.648 | 5.648 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 -6024.2424 -6024.2424 32.433025 129.80415 3.5191122 -333.96412 -333.96412 -150.40406 -1374.2921 522.8038 2.2445357 141.53219 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117758 ave 117758 max 117758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235516 ave 235516 max 235516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235516 Ave neighs/atom = 173.684 Neighbor list builds = 0 Dangerous builds = 0 1356 -6024.24274627298 eV 2.24453568326865 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00