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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -25.9681 0) to (18.3604 25.9681 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.24007 4.07303 3.6359 Created 410 atoms create_atoms CPU = 0.000228167 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.24007 4.07303 3.6359 Created 410 atoms create_atoms CPU = 0.000121832 secs 410 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 796 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.036 | 7.036 | 7.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2379.8546 0 2379.8546 18663746 1 0 2379.8546 0 2379.8546 18663746 Loop time of 0.824669 on 1 procs for 1 steps with 796 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2379.85460113 2379.85460113 2379.85460113 Force two-norm initial, final = 206.731 206.731 Force max component initial, final = 31.0592 31.0592 Final line search alpha, max atom move = 1.87409e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82084 | 0.82084 | 0.82084 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029559 | 0.0029559 | 0.0029559 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008714 | | | 0.11 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 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: 595184 ave 595184 max 595184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595184 Ave neighs/atom = 747.719 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.036 | 7.036 | 7.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2379.8546 0 2379.8546 18663746 3467.0913 2 0 2379.8546 0 2379.8546 18663746 3467.0913 Loop time of 0.664798 on 1 procs for 1 steps with 796 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2379.85460113 2379.85460113 2379.85460113 Force two-norm initial, final = 57362 57362 Force max component initial, final = 40736.6 40736.6 Final line search alpha, max atom move = 2.85776e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65658 | 0.65658 | 0.65658 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00592 | | | 0.89 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 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: 595184 ave 595184 max 595184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595184 Ave neighs/atom = 747.719 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.174 | 7.174 | 7.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2379.8546 0 2379.8546 18663746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 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: 595184 ave 595184 max 595184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595184 Ave neighs/atom = 747.719 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) = 7.174 | 7.174 | 7.174 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 2379.8546 2379.8546 18.360414 51.936234 3.6359037 18663746 18663746 18661929 18504535 18824773 1.527385 443.1567 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12658 ave 12658 max 12658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297592 ave 297592 max 297592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595184 ave 595184 max 595184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595184 Ave neighs/atom = 747.719 Neighbor list builds = 0 Dangerous builds = 0 796 2379.85460113121 eV 1.52738504679821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01