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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -59.0413 0) to (41.746 59.0413 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23074 5.72754 5.10008 Created 1080 atoms create_atoms CPU = 0.000860929 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23074 5.72754 5.10008 Created 1080 atoms create_atoms CPU = 0.00069809 secs 1080 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 = 7 20 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 16 atoms, new total = 2144 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 = 7 20 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) = 13.95 | 13.95 | 13.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8839.6538 0 -8839.6538 21063.993 67 0 -8985.5103 0 -8985.5103 3714.5323 Loop time of 4.18184 on 1 procs for 67 steps with 2144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8839.65380798 -8985.50295191 -8985.51027705 Force two-norm initial, final = 117.313 0.354202 Force max component initial, final = 14.9098 0.020605 Final line search alpha, max atom move = 1 0.020605 Iterations, force evaluations = 67 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1285 | 4.1285 | 4.1285 | 0.0 | 98.72 Neigh | 0.029379 | 0.029379 | 0.029379 | 0.0 | 0.70 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006713 | | | 0.16 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20285 ave 20285 max 20285 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: 1.32414e+06 ave 1.32414e+06 max 1.32414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324144 Ave neighs/atom = 617.604 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.95 | 13.95 | 13.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -8985.5103 0 -8985.5103 3714.5323 25140.726 71 0 -8985.7705 0 -8985.7705 -407.54759 25200.538 Loop time of 0.20878 on 1 procs for 4 steps with 2144 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8985.51027705 -8985.76936292 -8985.77045389 Force two-norm initial, final = 171.312 2.03907 Force max component initial, final = 171.293 2.00388 Final line search alpha, max atom move = 9.33558e-05 0.000187074 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20605 | 0.20605 | 0.20605 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001997 | | | 0.96 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20263 ave 20263 max 20263 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: 1.32787e+06 ave 1.32787e+06 max 1.32787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327872 Ave neighs/atom = 619.343 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 = 7 20 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8985.7705 0 -8985.7705 -407.54759 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20252 ave 20252 max 20252 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: 1.31864e+06 ave 1.31864e+06 max 1.31864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318640 Ave neighs/atom = 615.037 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) = 13.47 | 13.47 | 13.47 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 -8985.7705 -8985.7705 41.871244 118.08265 5.0969206 -407.54759 -407.54759 127.78329 -1349.4291 -0.99697951 2.379346 1276.924 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20252 ave 20252 max 20252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 659320 ave 659320 max 659320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31864e+06 ave 1.31864e+06 max 1.31864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318640 Ave neighs/atom = 615.037 Neighbor list builds = 0 Dangerous builds = 0 2144 -8985.77045389476 eV 2.37934596976548 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04