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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -51.6418 0) to (36.5142 51.6418 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95872 4.78138 4.05714 Created 649 atoms create_atoms CPU = 0.000626802 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95872 4.78138 4.05714 Created 649 atoms create_atoms CPU = 0.000473022 secs 649 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 21 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1291 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.714 | 6.714 | 6.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5215.1569 0 -5215.1569 15962.243 28 0 -5316.9375 0 -5316.9375 -3303.0611 Loop time of 0.47078 on 1 procs for 28 steps with 1291 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5215.15694046 -5316.93329741 -5316.93748697 Force two-norm initial, final = 138.016 0.280238 Force max component initial, final = 42.634 0.0405879 Final line search alpha, max atom move = 1 0.0405879 Iterations, force evaluations = 28 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46548 | 0.46548 | 0.46548 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001609 | | | 0.34 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13271 ave 13271 max 13271 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: 496432 ave 496432 max 496432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496432 Ave neighs/atom = 384.533 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.714 | 6.714 | 6.714 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -5316.9375 0 -5316.9375 -3303.0611 15300.784 32 0 -5317.0879 0 -5317.0879 -414.65184 15274.678 Loop time of 0.0690808 on 1 procs for 4 steps with 1291 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5316.93748697 -5317.08782928 -5317.08793863 Force two-norm initial, final = 91.6994 0.685223 Force max component initial, final = 87.5492 0.576377 Final line search alpha, max atom move = 0.00037063 0.000213622 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067238 | 0.067238 | 0.067238 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001328 | | | 1.92 Nlocal: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13283 ave 13283 max 13283 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: 495260 ave 495260 max 495260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495260 Ave neighs/atom = 383.625 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.852 | 6.852 | 6.852 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5317.0879 0 -5317.0879 -414.65184 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13265 ave 13265 max 13265 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: 499416 ave 499416 max 499416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499416 Ave neighs/atom = 386.844 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) = 6.852 | 6.852 | 6.852 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 -5317.0879 -5317.0879 36.56197 103.28363 4.0449298 -414.65184 -414.65184 -12.798709 -1170.882 -60.274826 2.3127473 716.89965 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1291 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: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13265 ave 13265 max 13265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249708 ave 249708 max 249708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499416 ave 499416 max 499416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499416 Ave neighs/atom = 386.844 Neighbor list builds = 0 Dangerous builds = 0 1291 -5317.08793862647 eV 2.31274731774455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00