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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -49.2707 0) to (24.6333 49.2707 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66036 4.66036 4.0497 Created 297 atoms create_atoms CPU = 0.000235081 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66036 4.66036 4.0497 Created 297 atoms create_atoms CPU = 7.79629e-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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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 7.60004 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1954.0494 0 -1954.0494 4196.3502 447 0 -1965.8279 0 -1965.8279 -3549.6189 Loop time of 1.45021 on 1 procs for 447 steps with 585 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 = -1954.04936035 -1965.82794133 -1965.82794133 Force two-norm initial, final = 30.7248 6.85146e-06 Force max component initial, final = 12.0836 2.92308e-06 Final line search alpha, max atom move = 1 2.92308e-06 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4093 | 1.4093 | 1.4093 | 0.0 | 97.18 Neigh | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.13 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01417 | | | 0.98 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 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: 68974 ave 68974 max 68974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68974 Ave neighs/atom = 117.904 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447 0 -1965.8279 0 -1965.8279 -3549.6189 9830.2568 1447 0 -1965.8699 0 -1965.8699 -286.35915 9793.1072 Loop time of 3.08611 on 1 procs for 1000 steps with 585 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1965.82794133 -1965.86989305 -1965.86989568 Force two-norm initial, final = 30.4571 0.170238 Force max component initial, final = 22.0537 0.16678 Final line search alpha, max atom move = 0.0162959 0.00271782 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8669 | 2.8669 | 2.8669 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050577 | 0.050577 | 0.050577 | 0.0 | 1.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1686 | | | 5.46 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 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: 70072 ave 70072 max 70072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70072 Ave neighs/atom = 119.781 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1965.8699 0 -1965.8699 -286.35915 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: 4890 ave 4890 max 4890 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: 72468 ave 72468 max 72468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72468 Ave neighs/atom = 123.877 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) = 4.647 | 4.647 | 4.647 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 -1965.8699 -1965.8699 24.592615 98.541469 4.0410737 -286.35915 -286.35915 -5.34201 -880.96291 27.227459 2.5523414 368.50945 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: 4890 ave 4890 max 4890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36234 ave 36234 max 36234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72468 ave 72468 max 72468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72468 Ave neighs/atom = 123.877 Neighbor list builds = 0 Dangerous builds = 0 585 -1965.86989567571 eV 2.55234138182637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04