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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -30.0914 0) to (36.8508 30.0914 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6901 4.37652 4.68478 Created 663 atoms create_atoms CPU = 0.000421047 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6901 4.37652 4.68478 Created 663 atoms create_atoms CPU = 0.000268936 secs 663 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 12 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 1317 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.697 | 6.697 | 6.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5154.626 0 -5154.626 43632.584 133 0 -5395.1668 0 -5395.1668 5272.6532 Loop time of 2.42875 on 1 procs for 133 steps with 1317 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5154.62598158 -5395.16180383 -5395.16684317 Force two-norm initial, final = 214.24 0.320309 Force max component initial, final = 39.5679 0.075135 Final line search alpha, max atom move = 0.943067 0.0708573 Iterations, force evaluations = 133 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3637 | 2.3637 | 2.3637 | 0.0 | 97.32 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 1.67 Comm | 0.01617 | 0.01617 | 0.01617 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008299 | | | 0.34 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9514 ave 9514 max 9514 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: 506910 ave 506910 max 506910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506910 Ave neighs/atom = 384.897 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133 0 -5395.1668 0 -5395.1668 5272.6532 15584.752 137 0 -5395.3704 0 -5395.3704 2956.0699 15605.72 Loop time of 0.0658929 on 1 procs for 4 steps with 1317 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5395.16684317 -5395.36686863 -5395.37043739 Force two-norm initial, final = 106.86 0.668049 Force max component initial, final = 99.3053 0.355111 Final line search alpha, max atom move = 9.37676e-05 3.32979e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064439 | 0.064439 | 0.064439 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001115 | | | 1.69 Nlocal: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9570 ave 9570 max 9570 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: 507762 ave 507762 max 507762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507762 Ave neighs/atom = 385.544 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.837 | 6.837 | 6.837 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5395.3704 0 -5395.3704 2956.0699 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1317 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: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9577 ave 9577 max 9577 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: 506282 ave 506282 max 506282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506282 Ave neighs/atom = 384.421 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) = 6.837 | 6.837 | 6.837 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 -5395.3704 -5395.3704 36.973295 60.182828 7.0133104 2956.0699 2956.0699 36.579008 8802.9352 28.695597 2.3128602 2033.2126 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1317 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: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9577 ave 9577 max 9577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253141 ave 253141 max 253141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506282 ave 506282 max 506282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506282 Ave neighs/atom = 384.421 Neighbor list builds = 0 Dangerous builds = 0 1317 -5395.37043739336 eV 2.31286023227788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02