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 -71.5716 0) to (43.8263 71.5716 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06834 5.112 5.90283 Created 2358 atoms create_atoms CPU = 0.000634193 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06834 5.112 5.90283 Created 2358 atoms create_atoms CPU = 0.000539064 secs 2358 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 = 16 53 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 66 atoms, new total = 4650 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 = 16 53 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) = 5.818 | 5.818 | 5.818 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16357.714 0 -16357.714 -774.35375 47 0 -16426.014 0 -16426.014 -10440.953 Loop time of 0.920062 on 1 procs for 47 steps with 4650 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16357.7136296 -16426.0144938 -16426.0144938 Force two-norm initial, final = 38.8463 0.502461 Force max component initial, final = 6.19097 0.0635883 Final line search alpha, max atom move = 2.98023e-08 1.89508e-09 Iterations, force evaluations = 47 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89021 | 0.89021 | 0.89021 | 0.0 | 96.76 Neigh | 0.010927 | 0.010927 | 0.010927 | 0.0 | 1.19 Comm | 0.008363 | 0.008363 | 0.008363 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01056 | | | 1.15 Nlocal: 4650 ave 4650 max 4650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 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: 251124 ave 251124 max 251124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251124 Ave neighs/atom = 54.0052 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.818 | 5.818 | 5.818 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -16426.014 0 -16426.014 -10440.953 55546.513 51 0 -16426.94 0 -16426.94 -2332.0731 55213.917 Loop time of 0.0292542 on 1 procs for 4 steps with 4650 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16426.0144938 -16426.9252186 -16426.9396907 Force two-norm initial, final = 436.094 18.677 Force max component initial, final = 332.853 18.2502 Final line search alpha, max atom move = 2.07163e-05 0.000378078 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027636 | 0.027636 | 0.027636 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001349 | | | 4.61 Nlocal: 4650 ave 4650 max 4650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 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: 251400 ave 251400 max 251400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251400 Ave neighs/atom = 54.0645 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 = 16 53 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) = 5.956 | 5.956 | 5.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 16369.292 0 16369.292 -2332.0731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4650 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: 4650 ave 4650 max 4650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 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: 251532 ave 251532 max 251532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251532 Ave neighs/atom = 54.0929 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) = 5.956 | 5.956 | 5.956 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 16369.292 -16426.94 43.669694 143.14323 8.8327836 -2332.0731 -2332.0731 -113.5093 -7411.004 528.29403 2.3122812 1560.9992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4650 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: 4650 ave 4650 max 4650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251532 ave 251532 max 251532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251532 Ave neighs/atom = 54.0929 Neighbor list builds = 0 Dangerous builds = 0 4650 16369.2916001602 eV 2.31228121747492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01