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 = 3.52 3.52 3.52 Created orthogonal box = (0 -46.7016 0) to (28.5966 46.7016 8.62221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19939 5.3066 5.74814 Created 1069 atoms create_atoms CPU = 0.000349045 secs 1069 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19939 5.3066 5.74814 Created 1069 atoms create_atoms CPU = 0.00026989 secs 1069 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 25 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2110 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9359.7391 0 -9359.7391 6548.8037 14 0 -9374.0509 0 -9374.0509 4307.227 Loop time of 0.222848 on 1 procs for 14 steps with 2110 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9359.73913091 -9374.04888527 -9374.05086625 Force two-norm initial, final = 30.1556 0.115503 Force max component initial, final = 3.17792 0.00719119 Final line search alpha, max atom move = 1 0.00719119 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22002 | 0.22002 | 0.22002 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 0.61 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 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: 369376 ave 369376 max 369376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369376 Ave neighs/atom = 175.06 Neighbor list builds = 0 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -9374.0509 0 -9374.0509 4307.227 23030.057 15 0 -9374.0561 0 -9374.0561 3240.7424 23043.693 Loop time of 0.0242019 on 1 procs for 1 steps with 2110 atoms 124.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9374.05086625 -9374.05086625 -9374.05608171 Force two-norm initial, final = 24.9873 0.192502 Force max component initial, final = 18.25 0.141625 Final line search alpha, max atom move = 5.47946e-05 7.76029e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023587 | 0.023587 | 0.023587 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004745 | | | 1.96 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 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: 368416 ave 368416 max 368416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368416 Ave neighs/atom = 174.605 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.155 | 6.155 | 6.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9374.0561 0 -9374.0561 3240.7424 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 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: 368416 ave 368416 max 368416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368416 Ave neighs/atom = 174.605 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) = 6.155 | 6.155 | 6.155 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 -9374.0561 -9374.0561 28.604804 93.40322 8.6248439 3240.7424 3240.7424 2.6864171 9729.3907 -9.8498806 2.3465208 695.43233 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328 ave 8328 max 8328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184208 ave 184208 max 184208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368416 ave 368416 max 368416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368416 Ave neighs/atom = 174.605 Neighbor list builds = 0 Dangerous builds = 0 2110 -9297.14190478609 eV 2.34652079340327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00