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 -42.7737 0) to (52.3824 42.7737 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98656 5.49901 5.90283 Created 1689 atoms create_atoms CPU = 0.000777006 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98656 5.49901 5.90283 Created 1689 atoms create_atoms CPU = 0.00067091 secs 1689 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 = 20 32 4 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 90 atoms, new total = 3288 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 = 20 32 4 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) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11531.134 0 -11531.134 -3275.3871 24 0 -11585.839 0 -11585.839 -18388.248 Loop time of 0.563132 on 1 procs for 24 steps with 3288 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11531.1340083 -11585.8391319 -11585.8391319 Force two-norm initial, final = 25.3681 1.32529 Force max component initial, final = 3.59841 0.224919 Final line search alpha, max atom move = 6.19578e-09 1.39355e-09 Iterations, force evaluations = 24 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54513 | 0.54513 | 0.54513 | 0.0 | 96.80 Neigh | 0.007457 | 0.007457 | 0.007457 | 0.0 | 1.32 Comm | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005529 | | | 0.98 Nlocal: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6777 ave 6777 max 6777 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: 177412 ave 177412 max 177412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177412 Ave neighs/atom = 53.9574 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.22 | 5.22 | 5.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -11585.839 0 -11585.839 -18388.248 39677.43 30 0 -11587.686 0 -11587.686 -6985.2217 39337.11 Loop time of 0.0405641 on 1 procs for 6 steps with 3288 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11585.8391319 -11587.6790709 -11587.6858925 Force two-norm initial, final = 453.021 5.70283 Force max component initial, final = 352.145 4.60835 Final line search alpha, max atom move = 5.67789e-05 0.000261657 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038393 | 0.038393 | 0.038393 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001835 | | | 4.52 Nlocal: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772 ave 6772 max 6772 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: 177484 ave 177484 max 177484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177484 Ave neighs/atom = 53.9793 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 = 19 32 4 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) = 5.357 | 5.357 | 5.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 11442.661 0 11442.661 -6985.2217 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3288 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: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6782 ave 6782 max 6782 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: 177614 ave 177614 max 177614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177614 Ave neighs/atom = 54.0189 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) = 5.357 | 5.357 | 5.357 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 11442.661 -11587.686 52.222625 85.547351 8.8051587 -6985.2217 -6985.2217 187.12287 -21266.039 123.25134 2.2944438 1824.7218 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3288 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: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6782 ave 6782 max 6782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88807 ave 88807 max 88807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177614 ave 177614 max 177614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177614 Ave neighs/atom = 54.0189 Neighbor list builds = 0 Dangerous builds = 0 3288 11442.6608537863 eV 2.29444376491201 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00