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 -63.8525 0) to (36.8632 63.8525 6.2609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67125 5.73003 6.2609 Created 1252 atoms create_atoms CPU = 0.000848055 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67125 5.73003 6.2609 Created 1252 atoms create_atoms CPU = 0.000748873 secs 1252 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 = 14 47 3 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 40 atoms, new total = 2464 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 = 14 47 3 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8669.7809 0 -8669.7809 -2259.2623 21 0 -8701.7836 0 -8701.7836 -11433.243 Loop time of 0.321468 on 1 procs for 21 steps with 2464 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8669.78087162 -8701.78364909 -8701.78364909 Force two-norm initial, final = 24.7646 1.25742 Force max component initial, final = 5.55984 0.139484 Final line search alpha, max atom move = 5.80583e-09 8.09821e-10 Iterations, force evaluations = 21 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31453 | 0.31453 | 0.31453 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035911 | 0.0035911 | 0.0035911 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003344 | | | 1.04 Nlocal: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 6741 max 6741 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: 131920 ave 131920 max 131920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131920 Ave neighs/atom = 53.539 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.196 | 5.196 | 5.196 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -8701.7836 0 -8701.7836 -11433.243 29473.84 25 0 -8702.2921 0 -8702.2921 -3330.6439 29297.421 Loop time of 0.024615 on 1 procs for 4 steps with 2464 atoms 121.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8701.78364909 -8702.29115466 -8702.29214794 Force two-norm initial, final = 240.345 3.57604 Force max component initial, final = 173.764 3.30514 Final line search alpha, max atom move = 0.000107694 0.000355942 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023226 | 0.023226 | 0.023226 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001132 | | | 4.60 Nlocal: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778 ave 6778 max 6778 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: 133144 ave 133144 max 133144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133144 Ave neighs/atom = 54.0357 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 = 14 47 3 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8654.8156 0 8654.8156 -3330.6439 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2464 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: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778 ave 6778 max 6778 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: 133208 ave 133208 max 133208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133208 Ave neighs/atom = 54.0617 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) = 5.334 | 5.334 | 5.334 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 8654.8156 -8702.2921 36.745055 127.70495 6.2434231 -3330.6439 -3330.6439 -20.042236 -10152.132 180.2425 2.3079542 943.14129 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2464 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: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66604 ave 66604 max 66604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133208 ave 133208 max 133208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133208 Ave neighs/atom = 54.0617 Neighbor list builds = 0 Dangerous builds = 0 2464 8654.81561639411 eV 2.30795421263887 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00