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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -65.0443 0) to (32.5204 65.0443 3.52733) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9737 4.9737 3.52733 Created 682 atoms create_atoms CPU = 0.000260115 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9737 4.9737 3.52733 Created 682 atoms create_atoms CPU = 0.000144958 secs 682 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 26 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1359 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5588.2892 0 -5588.2892 22632.154 51 0 -5685.7868 0 -5685.7868 1522.3764 Loop time of 0.94073 on 1 procs for 51 steps with 1359 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5588.28921288 -5685.78134425 -5685.7867551 Force two-norm initial, final = 74.6813 0.347677 Force max component initial, final = 20.5899 0.0827188 Final line search alpha, max atom move = 1 0.0827188 Iterations, force evaluations = 51 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90762 | 0.90762 | 0.90762 | 0.0 | 96.48 Neigh | 0.021398 | 0.021398 | 0.021398 | 0.0 | 2.27 Comm | 0.0084276 | 0.0084276 | 0.0084276 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003284 | | | 0.35 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16407 ave 16407 max 16407 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: 517786 ave 517786 max 517786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517786 Ave neighs/atom = 381.005 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -5685.7868 0 -5685.7868 1522.3764 14922.463 55 0 -5685.852 0 -5685.852 -1042.1715 14942.969 Loop time of 0.0912452 on 1 procs for 4 steps with 1359 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5685.7867551 -5685.85183921 -5685.85202221 Force two-norm initial, final = 41.2542 0.379181 Force max component initial, final = 40.6103 0.0997232 Final line search alpha, max atom move = 0.000249749 2.49057e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088716 | 0.088716 | 0.088716 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001865 | | | 2.04 Nlocal: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16442 ave 16442 max 16442 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: 517776 ave 517776 max 517776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517776 Ave neighs/atom = 380.998 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 10.16 | 10.16 | 10.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5685.852 0 -5685.852 -1042.1715 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1359 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16491 ave 16491 max 16491 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: 517648 ave 517648 max 517648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517648 Ave neighs/atom = 380.904 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) = 10.16 | 10.16 | 10.16 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 -5685.852 -5685.852 32.469944 130.08854 3.537662 -1042.1715 -1042.1715 2.7344413 -3128.9185 -0.33050207 2.2289447 129.74181 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1359 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: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16491 ave 16491 max 16491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258824 ave 258824 max 258824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517648 ave 517648 max 517648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517648 Ave neighs/atom = 380.904 Neighbor list builds = 0 Dangerous builds = 0 1359 -5685.85202221014 eV 2.22894470340265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01