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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -49.0563 0) to (24.5261 49.0563 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64008 4.64008 4.03207 Created 297 atoms create_atoms CPU = 0.000226021 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64008 4.64008 4.03207 Created 297 atoms create_atoms CPU = 7.70092e-05 secs 297 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 585 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.51 | 4.51 | 4.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1948.0786 0 -1948.0786 3372.0317 214 0 -1959.1906 0 -1959.1906 -4367.0245 Loop time of 0.671127 on 1 procs for 214 steps with 585 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 = -1948.07861414 -1959.19055794 -1959.19055794 Force two-norm initial, final = 20.6721 2.4222e-06 Force max component initial, final = 7.77041 5.85885e-07 Final line search alpha, max atom move = 1 5.85885e-07 Iterations, force evaluations = 214 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65187 | 0.65187 | 0.65187 | 0.0 | 97.13 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.28 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006076 | | | 0.91 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 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: 76162 ave 76162 max 76162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76162 Ave neighs/atom = 130.191 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -1959.1906 0 -1959.1906 -4367.0245 9702.4786 1214 0 -1959.2247 0 -1959.2247 -1564.1136 9667.9402 Loop time of 3.13334 on 1 procs for 1000 steps with 585 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1959.19055794 -1959.22468715 -1959.22468715 Force two-norm initial, final = 26.9648 0.000407116 Force max component initial, final = 19.6477 0.000337873 Final line search alpha, max atom move = 1 0.000337873 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9188 | 2.9188 | 2.9188 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 1.60 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1645 | | | 5.25 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 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: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 130.52 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.649 | 4.649 | 4.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1959.2247 0 -1959.2247 -1564.1136 Loop time of 9.53674e-07 on 1 procs for 0 steps with 585 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: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 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: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 130.622 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) = 4.649 | 4.649 | 4.649 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 -1959.2247 -1959.2247 24.486942 98.112644 4.0241525 -1564.1136 -1564.1136 0.03591527 -4692.4325 0.055882534 2.5610671 397.11974 Loop time of 1.90735e-06 on 1 procs for 0 steps with 585 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: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38207 ave 38207 max 38207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 130.622 Neighbor list builds = 0 Dangerous builds = 0 585 -1959.22468715242 eV 2.56106714335317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03