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 -46.6893 0) to (33.0114 46.6893 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4052 6.96794 5.70351 Created 538 atoms create_atoms CPU = 0.000443935 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4052 6.96794 5.70351 Created 538 atoms create_atoms CPU = 0.00030899 secs 538 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 = 5 14 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 16 atoms, new total = 1060 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 = 5 14 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) = 7.491 | 7.491 | 7.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3050.9255 0 -3050.9255 2446.0563 88 0 -3091.1053 0 -3091.1053 -7389.4285 Loop time of 2.77419 on 1 procs for 88 steps with 1060 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 = -3050.92549467 -3091.10245886 -3091.10530354 Force two-norm initial, final = 27.0421 0.16616 Force max component initial, final = 8.66103 0.0145889 Final line search alpha, max atom move = 1 0.0145889 Iterations, force evaluations = 88 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7289 | 2.7289 | 2.7289 | 0.0 | 98.37 Neigh | 0.025859 | 0.025859 | 0.025859 | 0.0 | 0.93 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005004 | | | 0.18 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14012 ave 14012 max 14012 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: 694084 ave 694084 max 694084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694084 Ave neighs/atom = 654.796 Neighbor list builds = 2 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.491 | 7.491 | 7.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -3091.1053 0 -3091.1053 -7389.4285 17581.392 101 0 -3092.282 0 -3092.282 2439.0228 17348.969 Loop time of 0.258585 on 1 procs for 13 steps with 1060 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3091.10530354 -3092.28195618 -3092.28197559 Force two-norm initial, final = 204.112 0.287275 Force max component initial, final = 186.916 0.0839764 Final line search alpha, max atom move = 0.00149195 0.000125288 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25428 | 0.25428 | 0.25428 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003154 | | | 1.22 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14024 ave 14024 max 14024 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: 694440 ave 694440 max 694440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694440 Ave neighs/atom = 655.132 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 14 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) = 7.629 | 7.629 | 7.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3092.282 0 -3092.282 2439.0228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14060 ave 14060 max 14060 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: 701692 ave 701692 max 701692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701692 Ave neighs/atom = 661.974 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) = 7.629 | 7.629 | 7.629 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 -3092.282 -3092.282 32.622352 93.3785 5.6952333 2439.0228 2439.0228 -4.4451085 7329.2574 -7.7439667 2.6229397 1374.0157 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1060 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 | | 2.146e-06 | | |100.00 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14060 ave 14060 max 14060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350846 ave 350846 max 350846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701692 ave 701692 max 701692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701692 Ave neighs/atom = 661.974 Neighbor list builds = 0 Dangerous builds = 0 1060 -3092.28197559443 eV 2.62293965279469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03