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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -69.1272 0) to (39.9085 69.1272 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88814 5.28814 6.25816 Created 1465 atoms create_atoms CPU = 0.000846148 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88814 5.28814 6.25816 Created 1465 atoms create_atoms CPU = 0.000754118 secs 1465 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 27 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 2905 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10020.244 0 -10020.244 3588.9703 125 0 -10108.97 0 -10108.97 -7394.4357 Loop time of 5.41522 on 1 procs for 125 steps with 2905 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10020.2435049 -10108.9598631 -10108.9698756 Force two-norm initial, final = 61.5605 0.399278 Force max component initial, final = 15.0984 0.0991419 Final line search alpha, max atom move = 0.563339 0.0558505 Iterations, force evaluations = 125 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2125 | 5.2125 | 5.2125 | 0.0 | 96.26 Neigh | 0.15905 | 0.15905 | 0.15905 | 0.0 | 2.94 Comm | 0.028483 | 0.028483 | 0.028483 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0152 | | | 0.28 Nlocal: 2905 ave 2905 max 2905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19156 ave 19156 max 19156 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: 1.11063e+06 ave 1.11063e+06 max 1.11063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110634 Ave neighs/atom = 382.318 Neighbor list builds = 6 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -10108.97 0 -10108.97 -7394.4357 34529.563 128 0 -10109.062 0 -10109.062 -4686.0815 34456.952 Loop time of 0.151338 on 1 procs for 3 steps with 2905 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10108.9698756 -10109.0617024 -10109.0624608 Force two-norm initial, final = 105.449 0.55621 Force max component initial, final = 98.3068 0.329073 Final line search alpha, max atom move = 0.000107802 3.54747e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14863 | 0.14863 | 0.14863 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002021 | | | 1.34 Nlocal: 2905 ave 2905 max 2905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19142 ave 19142 max 19142 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: 1.11066e+06 ave 1.11066e+06 max 1.11066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110660 Ave neighs/atom = 382.327 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10109.062 0 -10109.062 -4686.0815 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2905 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: 2905 ave 2905 max 2905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19150 ave 19150 max 19150 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: 1.11139e+06 ave 1.11139e+06 max 1.11139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111386 Ave neighs/atom = 382.577 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) = 12.82 | 12.82 | 12.82 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 -10109.062 -10109.062 39.835346 138.25441 6.2564685 -4686.0815 -4686.0815 15.273148 -14081.329 7.8118859 2.2787074 1206.2827 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2905 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: 2905 ave 2905 max 2905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19150 ave 19150 max 19150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555693 ave 555693 max 555693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.11139e+06 ave 1.11139e+06 max 1.11139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111386 Ave neighs/atom = 382.577 Neighbor list builds = 0 Dangerous builds = 0 2905 -10109.0624608121 eV 2.27870737205634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05