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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -58.2593 0) to (20.5967 58.2593 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26892 5.41918 4.44199 Created 345 atoms create_atoms CPU = 0.000485897 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26892 5.41918 4.44199 Created 345 atoms create_atoms CPU = 0.000304937 secs 345 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 21 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 680 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4490.0008 0 -4490.0008 14264.78 194 0 -4603.959 0 -4603.959 -26542.724 Loop time of 2.42438 on 1 procs for 194 steps with 680 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 = -4490.00083704 -4603.95450848 -4603.95896722 Force two-norm initial, final = 107.97 0.372077 Force max component initial, final = 28.7604 0.0479092 Final line search alpha, max atom move = 1 0.0479092 Iterations, force evaluations = 194 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3498 | 2.3498 | 2.3498 | 0.0 | 96.92 Neigh | 0.047308 | 0.047308 | 0.047308 | 0.0 | 1.95 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007036 | | | 0.29 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9670 ave 9670 max 9670 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: 275864 ave 275864 max 275864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275864 Ave neighs/atom = 405.682 Neighbor list builds = 8 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194 0 -4603.959 0 -4603.959 -26542.724 10660.32 222 0 -4618.3928 0 -4618.3928 -25656.085 10636.84 Loop time of 0.213251 on 1 procs for 28 steps with 680 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4603.95896722 -4618.39002547 -4618.39279782 Force two-norm initial, final = 867.722 5.96892 Force max component initial, final = 642.819 2.87205 Final line search alpha, max atom move = 9.24967e-05 0.000265655 Iterations, force evaluations = 28 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2072 | 0.2072 | 0.2072 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004487 | | | 2.10 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9682 ave 9682 max 9682 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: 275330 ave 275330 max 275330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275330 Ave neighs/atom = 404.897 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4618.3928 0 -4618.3928 -25656.085 Loop time of 9.53674e-07 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9796 ave 9796 max 9796 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: 278816 ave 278816 max 278816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278816 Ave neighs/atom = 410.024 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) = 5.557 | 5.557 | 5.557 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 -4618.3928 -4618.3928 20.110787 116.51865 4.539292 -25656.085 -25656.085 422.39754 -77660.959 270.30616 2.5904686 5553.2856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9796 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139408 ave 139408 max 139408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278816 ave 278816 max 278816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278816 Ave neighs/atom = 410.024 Neighbor list builds = 0 Dangerous builds = 0 680 -4618.39279781523 eV 2.59046863236117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02