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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -66.6559 0) to (33.3262 66.6559 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09694 5.09694 3.61473 Created 682 atoms create_atoms CPU = 0.000340939 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09694 5.09694 3.61473 Created 682 atoms create_atoms CPU = 0.000211 secs 682 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 13 49 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1344 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 13 49 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4727.2103 0 -4727.2103 -576.98824 30 0 -4747.5333 0 -4747.5333 -11827.224 Loop time of 0.167128 on 1 procs for 30 steps with 1344 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4727.21032001 -4747.53332316 -4747.53332316 Force two-norm initial, final = 19.2662 0.39141 Force max component initial, final = 5.55829 0.0596575 Final line search alpha, max atom move = 5.96046e-08 3.55586e-09 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15981 | 0.15981 | 0.15981 | 0.0 | 95.62 Neigh | 0.001931 | 0.001931 | 0.001931 | 0.0 | 1.16 Comm | 0.0033104 | 0.0033104 | 0.0033104 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002079 | | | 1.24 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6393 ave 6393 max 6393 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: 72632 ave 72632 max 72632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72632 Ave neighs/atom = 54.0417 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4747.5333 0 -4747.5333 -11827.224 16059.426 34 0 -4747.7527 0 -4747.7527 -4618.4189 15973.793 Loop time of 0.017437 on 1 procs for 4 steps with 1344 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4747.53332316 -4747.75022987 -4747.75268808 Force two-norm initial, final = 115.216 0.415148 Force max component initial, final = 82.9158 0.0612346 Final line search alpha, max atom move = 0.000209225 1.28118e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016214 | 0.016214 | 0.016214 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009551 | | | 5.48 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6403 ave 6403 max 6403 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: 72608 ave 72608 max 72608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72608 Ave neighs/atom = 54.0238 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 13 49 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.803 | 4.803 | 4.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4709.045 0 4709.045 -4618.4189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1344 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: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6418 ave 6418 max 6418 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: 72672 ave 72672 max 72672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72672 Ave neighs/atom = 54.0714 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) = 4.803 | 4.803 | 4.803 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 4709.045 -4747.7527 33.262623 133.31188 3.6023235 -4618.4189 -4618.4189 -3.3315904 -13854.727 2.8019029 2.2645241 178.39522 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1344 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: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6418 ave 6418 max 6418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36336 ave 36336 max 36336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72672 ave 72672 max 72672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72672 Ave neighs/atom = 54.0714 Neighbor list builds = 0 Dangerous builds = 0 1344 4709.04498507324 eV 2.26452405532305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00