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 -57.3158 0) to (11.6988 57.3158 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31765 5.21021 5.7601 Created 530 atoms create_atoms CPU = 0.000397921 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31765 5.21021 5.7601 Created 530 atoms create_atoms CPU = 0.000267982 secs 530 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 = 3 23 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1047 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 = 3 23 2 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) = 6.404 | 6.404 | 6.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4323.0533 0 -4323.0533 6315.7914 76 0 -4367.8099 0 -4367.8099 -9067.3291 Loop time of 1.13378 on 1 procs for 76 steps with 1047 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 = -4323.05330298 -4367.80575575 -4367.80985858 Force two-norm initial, final = 52.8659 0.300957 Force max component initial, final = 12.1557 0.0610368 Final line search alpha, max atom move = 1 0.0610368 Iterations, force evaluations = 76 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 97.10 Neigh | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.57 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00432 | | | 0.38 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10388 ave 10388 max 10388 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: 397222 ave 397222 max 397222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397222 Ave neighs/atom = 379.391 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.404 | 6.404 | 6.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4367.8099 0 -4367.8099 -9067.3291 11586.939 79 0 -4367.922 0 -4367.922 -2207.3868 11543.457 Loop time of 0.042001 on 1 procs for 3 steps with 1047 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4367.80985858 -4367.92179981 -4367.92195416 Force two-norm initial, final = 84.3451 0.328748 Force max component initial, final = 62.024 0.0770086 Final line search alpha, max atom move = 0.000609265 4.69187e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040746 | 0.040746 | 0.040746 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008686 | | | 2.07 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10366 ave 10366 max 10366 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: 397384 ave 397384 max 397384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397384 Ave neighs/atom = 379.545 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 = 3 23 2 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) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4367.922 0 -4367.922 -2207.3868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 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: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10400 ave 10400 max 10400 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: 397596 ave 397596 max 397596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397596 Ave neighs/atom = 379.748 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) = 6.542 | 6.542 | 6.542 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 -4367.922 -4367.922 11.676227 114.63169 8.6243956 -2207.3868 -2207.3868 3.9310549 -6622.1016 -3.9898618 2.2084754 424.16068 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 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: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10400 ave 10400 max 10400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198798 ave 198798 max 198798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397596 ave 397596 max 397596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397596 Ave neighs/atom = 379.748 Neighbor list builds = 0 Dangerous builds = 0 1047 -4367.9219541635 eV 2.20847540133528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01