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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -34.369 0) to (12.1503 34.369 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05009 4.77308 4.05009 Created 146 atoms create_atoms CPU = 0.000239134 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05009 4.77308 4.05009 Created 146 atoms create_atoms CPU = 0.000105858 secs 146 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 290 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 4.927 | 4.927 | 4.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1092.449 0 -1092.449 97318.545 127 0 -1202.647 0 -1202.647 20238.645 Loop time of 1.11354 on 1 procs for 127 steps with 290 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 = -1092.44898292 -1202.64586666 -1202.64704879 Force two-norm initial, final = 172.485 0.180535 Force max component initial, final = 45.6708 0.0485848 Final line search alpha, max atom move = 1 0.0485848 Iterations, force evaluations = 127 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 97.65 Neigh | 0.010791 | 0.010791 | 0.010791 | 0.0 | 0.97 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003359 | | | 0.30 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844 ave 7844 max 7844 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: 176416 ave 176416 max 176416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176416 Ave neighs/atom = 608.331 Neighbor list builds = 3 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.927 | 4.927 | 4.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -1202.647 0 -1202.647 20238.645 3382.5857 136 0 -1202.9198 0 -1202.9198 1021.6132 3420.0586 Loop time of 0.0402451 on 1 procs for 9 steps with 290 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1202.64704879 -1202.91964491 -1202.91979637 Force two-norm initial, final = 63.8627 0.367216 Force max component initial, final = 57.5813 0.0920507 Final line search alpha, max atom move = 0.00092708 8.53383e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038815 | 0.038815 | 0.038815 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000994 | | | 2.47 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7865 ave 7865 max 7865 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: 176334 ave 176334 max 176334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176334 Ave neighs/atom = 608.048 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1202.9198 0 -1202.9198 1021.6132 Loop time of 2.14577e-06 on 1 procs for 0 steps with 290 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 | | 2.146e-06 | | |100.00 Nlocal: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844 ave 7844 max 7844 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: 175278 ave 175278 max 175278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175278 Ave neighs/atom = 604.407 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) = 5.065 | 5.065 | 5.065 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 -1202.9198 -1202.9198 12.249802 68.738092 4.0616923 1021.6132 1021.6132 -43.475686 3088.9329 19.382501 2.2498721 369.44857 Loop time of 1.90735e-06 on 1 procs for 0 steps with 290 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: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844 ave 7844 max 7844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87639 ave 87639 max 87639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175278 ave 175278 max 175278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175278 Ave neighs/atom = 604.407 Neighbor list builds = 0 Dangerous builds = 0 290 -1202.91979637381 eV 2.24987205672883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01