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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -52.5813 0) to (26.2888 52.5813 3.61105) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46414 4.46414 3.61105 Created 426 atoms create_atoms CPU = 0.000208139 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46414 4.46414 3.61105 Created 426 atoms create_atoms CPU = 8.2016e-05 secs 426 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 = 6 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 12 atoms, new total = 840 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 = 6 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) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3439.094 0 -3439.094 5169.8007 54 0 -3468.8516 0 -3468.8516 -7666.2841 Loop time of 0.753018 on 1 procs for 54 steps with 840 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3439.09396824 -3468.84874981 -3468.8515683 Force two-norm initial, final = 41.9203 0.211236 Force max component initial, final = 10.3145 0.0478835 Final line search alpha, max atom move = 1 0.0478835 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74372 | 0.74372 | 0.74372 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068326 | 0.0068326 | 0.0068326 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002467 | | | 0.33 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 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: 317080 ave 317080 max 317080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317080 Ave neighs/atom = 377.476 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3468.8516 0 -3468.8516 -7666.2841 9983.1252 59 0 -3468.9635 0 -3468.9635 -1017.7004 9943.8549 Loop time of 0.0651901 on 1 procs for 5 steps with 840 atoms 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3468.8515683 -3468.96344503 -3468.96346313 Force two-norm initial, final = 69.76 0.723935 Force max component initial, final = 58.0222 0.499389 Final line search alpha, max atom move = 0.0053167 0.0026551 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063159 | 0.063159 | 0.063159 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001456 | | | 2.23 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11704 ave 11704 max 11704 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: 317916 ave 317916 max 317916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317916 Ave neighs/atom = 378.471 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 = 6 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) = 5.976 | 5.976 | 5.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3468.9635 0 -3468.9635 -1017.7004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760 ave 11760 max 11760 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: 318128 ave 318128 max 318128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318128 Ave neighs/atom = 378.724 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) = 5.976 | 5.976 | 5.976 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 -3468.9635 -3468.9635 26.195103 105.16261 3.6097183 -1017.7004 -1017.7004 -70.813821 -2901.8545 -80.432946 2.2981294 376.54627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760 ave 11760 max 11760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159064 ave 159064 max 159064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318128 ave 318128 max 318128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318128 Ave neighs/atom = 378.724 Neighbor list builds = 0 Dangerous builds = 0 840 -3468.96346313159 eV 2.29812935200359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00