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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -44.2981 0) to (36.1663 44.2981 8.94883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16661 5.12249 5.96589 Created 1184 atoms create_atoms CPU = 0.000362158 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16661 5.12249 5.96589 Created 1184 atoms create_atoms CPU = 0.000281096 secs 1184 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 21 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2328 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.89 | 6.89 | 6.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7467.0917 0 -7467.0917 5541.1562 56 0 -7560.3665 0 -7560.3665 -8445.8311 Loop time of 0.846104 on 1 procs for 56 steps with 2328 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7467.09174646 -7560.3595283 -7560.3664941 Force two-norm initial, final = 68.7532 0.330093 Force max component initial, final = 9.29438 0.0294098 Final line search alpha, max atom move = 1 0.0294098 Iterations, force evaluations = 56 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82076 | 0.82076 | 0.82076 | 0.0 | 97.00 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 1.68 Comm | 0.0061109 | 0.0061109 | 0.0061109 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005046 | | | 0.60 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9767 ave 9767 max 9767 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: 520320 ave 520320 max 520320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520320 Ave neighs/atom = 223.505 Neighbor list builds = 1 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.89 | 6.89 | 6.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -7560.3665 0 -7560.3665 -8445.8311 28673.774 60 0 -7560.6505 0 -7560.6505 -2598.0352 28542.816 Loop time of 0.058466 on 1 procs for 4 steps with 2328 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7560.3664941 -7560.64951478 -7560.65052838 Force two-norm initial, final = 172.496 0.534472 Force max component initial, final = 129.662 0.30441 Final line search alpha, max atom move = 0.000151995 4.62687e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056707 | 0.056707 | 0.056707 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001373 | | | 2.35 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736 ave 9736 max 9736 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: 519728 ave 519728 max 519728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519728 Ave neighs/atom = 223.251 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.028 | 7.028 | 7.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7560.6505 0 -7560.6505 -2598.0352 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9772 ave 9772 max 9772 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: 519936 ave 519936 max 519936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519936 Ave neighs/atom = 223.34 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) = 7.028 | 7.028 | 7.028 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 -7560.6505 -7560.6505 36.064142 88.596192 8.9331814 -2598.0352 -2598.0352 -11.041489 -7766.0067 -17.057356 2.2694061 1427.1904 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9772 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259968 ave 259968 max 259968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519936 ave 519936 max 519936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519936 Ave neighs/atom = 223.34 Neighbor list builds = 0 Dangerous builds = 0 2328 -7560.65052838114 eV 2.26940608396478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01