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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -41.8699 0) to (18.1286 41.8699 6.40943) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04287 5.23328 6.40943 Created 396 atoms create_atoms CPU = 0.000235081 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04287 5.23328 6.40943 Created 396 atoms create_atoms CPU = 0.000121117 secs 396 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 31 3 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1055.8613 0 -1055.8613 28313.237 112 0 -1147.4682 0 -1147.4682 -4636.3169 Loop time of 0.106265 on 1 procs for 112 steps with 768 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1055.86129094 -1147.46731188 -1147.46820588 Force two-norm initial, final = 71.291 0.0821802 Force max component initial, final = 11.2559 0.0109968 Final line search alpha, max atom move = 1 0.0109968 Iterations, force evaluations = 112 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093903 | 0.093903 | 0.093903 | 0.0 | 88.37 Neigh | 0.0031009 | 0.0031009 | 0.0031009 | 0.0 | 2.92 Comm | 0.0059326 | 0.0059326 | 0.0059326 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003328 | | | 3.13 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904 ave 2904 max 2904 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: 41536 ave 41536 max 41536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41536 Ave neighs/atom = 54.0833 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -1147.4682 0 -1147.4682 -4636.3169 9730.0683 116 0 -1147.5136 0 -1147.5136 -1450.8957 9701.7876 Loop time of 0.00388598 on 1 procs for 4 steps with 768 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1147.46820588 -1147.51355094 -1147.51363945 Force two-norm initial, final = 35.798 0.110758 Force max component initial, final = 33.4975 0.0135215 Final line search alpha, max atom move = 0.000614626 8.31067e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00331 | 0.00331 | 0.00331 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004578 | | | 11.78 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 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: 41568 ave 41568 max 41568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41568 Ave neighs/atom = 54.125 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1147.5136 0 -1147.5136 -1450.8957 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929 ave 2929 max 2929 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: 41592 ave 41592 max 41592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41592 Ave neighs/atom = 54.1562 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) = 4.644 | 4.644 | 4.644 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 -1147.5136 -1147.5136 18.081697 83.73984 6.4073795 -1450.8957 -1450.8957 -1.0658013 -4350.0599 -1.5613275 2.3666319 428.13746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 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: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929 ave 2929 max 2929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20796 ave 20796 max 20796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41592 ave 41592 max 41592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41592 Ave neighs/atom = 54.1562 Neighbor list builds = 0 Dangerous builds = 0 768 -1147.51363945014 eV 2.36663187351834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00