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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -82.754 0) to (82.75 82.754 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70012 5.70012 4.03299 Created 1686 atoms create_atoms CPU = 0.000400066 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70012 5.70012 4.03299 Created 1686 atoms create_atoms CPU = 0.000298023 secs 1686 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 13 25 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3334 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 21.69 | 21.69 | 21.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9636.8587 0 -9636.8587 314.79856 560 0 -9723.7516 0 -9723.7516 -6544.9261 Loop time of 47.091 on 1 procs for 560 steps with 3334 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 = -9636.85872074 -9723.75160013 -9723.75160013 Force two-norm initial, final = 29.5903 1.79647e-05 Force max component initial, final = 4.94297 1.46712e-06 Final line search alpha, max atom move = 1 1.46712e-06 Iterations, force evaluations = 560 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.708 | 46.708 | 46.708 | 0.0 | 99.19 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.26 Comm | 0.19109 | 0.19109 | 0.19109 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06673 | | | 0.14 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37858 ave 37858 max 37858 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: 2.19914e+06 ave 2.19914e+06 max 2.19914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2199144 Ave neighs/atom = 659.611 Neighbor list builds = 4 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 : 560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.69 | 21.69 | 21.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 560 0 -9723.7516 0 -9723.7516 -6544.9261 55234.981 1560 0 -9724.3815 0 -9724.3815 -2630.0909 54941.41 Loop time of 88.3739 on 1 procs for 1000 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9723.75160013 -9724.38152381 -9724.38152653 Force two-norm initial, final = 191.211 0.148034 Force max component initial, final = 181.552 0.0948979 Final line search alpha, max atom move = 0.006888 0.000653657 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.141 | 87.141 | 87.141 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33319 | 0.33319 | 0.33319 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8995 | | | 1.02 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37922 ave 37922 max 37922 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: 2.20008e+06 ave 2.20008e+06 max 2.20008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2200080 Ave neighs/atom = 659.892 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 20.58 | 20.58 | 20.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9724.3815 0 -9724.3815 -2630.0909 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37984 ave 37984 max 37984 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: 2.2029e+06 ave 2.2029e+06 max 2.2029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2202896 Ave neighs/atom = 660.737 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.58 | 20.58 | 20.58 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 -9724.3815 -9724.3815 82.96086 165.50808 4.0013575 -2630.0909 -2630.0909 -1.8659435 -7891.1523 2.7456655 2.5284309 332.67451 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37984 ave 37984 max 37984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10145e+06 ave 1.10145e+06 max 1.10145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.2029e+06 ave 2.2029e+06 max 2.2029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2202896 Ave neighs/atom = 660.737 Neighbor list builds = 0 Dangerous builds = 0 3334 -9724.38152653136 eV 2.52843088088473 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:15