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 = 4.05 4.05 4.05 Created orthogonal box = (0 -57.8496 0) to (40.903 57.8496 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.41616 5.10402 5.72756 Created 822 atoms create_atoms CPU = 0.000478983 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.41616 5.10402 5.72756 Created 822 atoms create_atoms CPU = 0.000351191 secs 822 atoms in group lower Displacing atoms ... 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 27 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1624 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.559 | 5.559 | 5.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5420.1738 0 -5420.1738 2485.481 40 0 -5444.8214 0 -5444.8214 1109.6778 Loop time of 0.458314 on 1 procs for 40 steps with 1624 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5420.17377467 -5444.81624643 -5444.82135574 Force two-norm initial, final = 17.7482 0.164381 Force max component initial, final = 2.6477 0.0260548 Final line search alpha, max atom move = 1 0.0260548 Iterations, force evaluations = 40 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45111 | 0.45111 | 0.45111 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044005 | 0.0044005 | 0.0044005 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002803 | | | 0.61 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734 ave 9734 max 9734 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: 283552 ave 283552 max 283552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283552 Ave neighs/atom = 174.601 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -5444.8214 0 -5444.8214 1109.6778 27105.386 41 0 -5444.8248 0 -5444.8248 584.9433 27123.325 Loop time of 0.0220129 on 1 procs for 1 steps with 1624 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5444.82135574 -5444.82135574 -5444.82478452 Force two-norm initial, final = 13.8003 3.0962 Force max component initial, final = 12.5191 2.81903 Final line search alpha, max atom move = 7.98782e-05 0.000225179 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021366 | 0.021366 | 0.021366 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004787 | | | 2.17 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9732 ave 9732 max 9732 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: 282386 ave 282386 max 282386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282386 Ave neighs/atom = 173.883 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.7 | 5.7 | 5.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5444.8248 0 -5444.8248 584.9433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9732 ave 9732 max 9732 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: 282380 ave 282380 max 282380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282380 Ave neighs/atom = 173.879 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) = 5.7 | 5.7 | 5.7 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 -5444.8248 -5444.8248 40.911568 115.69924 5.7301542 584.9433 584.9433 -166.55496 1846.3372 75.047663 2.6735339 798.37685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9732 ave 9732 max 9732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141190 ave 141190 max 141190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282380 ave 282380 max 282380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282380 Ave neighs/atom = 173.879 Neighbor list builds = 0 Dangerous builds = 0 1624 -5428.79752602539 eV 2.67353386156458 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00