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 -61.5649 0) to (61.5609 61.5649 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.54841 5.54841 4.03299 Created 933 atoms create_atoms CPU = 0.00027585 secs 933 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.54841 5.54841 4.03299 Created 933 atoms create_atoms CPU = 0.000172853 secs 933 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 = 9 18 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 26 atoms, new total = 1840 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 = 9 18 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) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5289.5741 0 -5289.5741 1335.2105 448 0 -5349.6127 0 -5349.6127 -7055.0862 Loop time of 20.4916 on 1 procs for 448 steps with 1840 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 = -5289.57407842 -5349.61268734 -5349.61268734 Force two-norm initial, final = 33.9489 2.03498e-05 Force max component initial, final = 6.66726 3.4137e-06 Final line search alpha, max atom move = 1 3.4137e-06 Iterations, force evaluations = 448 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 98.97 Neigh | 0.08172 | 0.08172 | 0.08172 | 0.0 | 0.40 Comm | 0.096849 | 0.096849 | 0.096849 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03176 | | | 0.15 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24200 ave 24200 max 24200 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: 1.2133e+06 ave 1.2133e+06 max 1.2133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213304 Ave neighs/atom = 659.404 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 : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 448 0 -5349.6127 0 -5349.6127 -7055.0862 30569.992 1448 0 -5349.9127 0 -5349.9127 -2690.4631 30387.381 Loop time of 49.3429 on 1 procs for 1000 steps with 1840 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 = -5349.61268734 -5349.91266773 -5349.91266939 Force two-norm initial, final = 138.769 0.25657 Force max component initial, final = 107.76 0.256393 Final line search alpha, max atom move = 0.00921374 0.00236234 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.564 | 48.564 | 48.564 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21458 | 0.21458 | 0.21458 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5639 | | | 1.14 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24192 ave 24192 max 24192 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: 1.20928e+06 ave 1.20928e+06 max 1.20928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209280 Ave neighs/atom = 657.217 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 = 9 18 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) = 13.01 | 13.01 | 13.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5349.9127 0 -5349.9127 -2690.4631 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24184 ave 24184 max 24184 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: 1.21383e+06 ave 1.21383e+06 max 1.21383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213832 Ave neighs/atom = 659.691 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) = 13.01 | 13.01 | 13.01 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 -5349.9127 -5349.9127 61.340485 123.12986 4.0233024 -2690.4631 -2690.4631 -13.469929 -8058.2145 0.29518884 2.5160788 769.78028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24184 ave 24184 max 24184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 606916 ave 606916 max 606916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21383e+06 ave 1.21383e+06 max 1.21383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213832 Ave neighs/atom = 659.691 Neighbor list builds = 0 Dangerous builds = 0 1840 -5349.91266939298 eV 2.51607884039398 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10