LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -62.5334 0) to (38.2918 62.5334 7.73611) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4283 4.46644 5.1574 Created 1180 atoms create_atoms CPU = 0.00149798 secs 1180 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4283 4.46644 5.1574 Created 1180 atoms create_atoms CPU = 0.00147414 secs 1180 atoms in group lower Displacing atoms ... 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 30 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2350 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14215.237 0 -14215.237 65029.286 541 0 -14939.179 0 -14939.179 9334.2364 Loop time of 11.0927 on 1 procs for 541 steps with 2350 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14215.2371031 -14939.165154 -14939.1792336 Force two-norm initial, final = 598.274 0.725048 Force max component initial, final = 71.5286 0.237635 Final line search alpha, max atom move = 0.377931 0.0898098 Iterations, force evaluations = 541 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 96.16 Neigh | 0.24179 | 0.24179 | 0.24179 | 0.0 | 2.18 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07955 | | | 0.72 Nlocal: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9905 ave 9905 max 9905 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: 372490 ave 372490 max 372490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372490 Ave neighs/atom = 158.506 Neighbor list builds = 15 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 541 0 -14939.179 0 -14939.179 9334.2364 37048.41 550 0 -14944.097 0 -14944.097 9182.7218 37038.953 Loop time of 0.122707 on 1 procs for 9 steps with 2350 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 = -14939.1792336 -14944.0939948 -14944.0970887 Force two-norm initial, final = 887.532 5.12437 Force max component initial, final = 679.829 2.1264 Final line search alpha, max atom move = 5.39021e-05 0.000114617 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11788 | 0.11788 | 0.11788 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003852 | | | 3.14 Nlocal: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9901 ave 9901 max 9901 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: 372474 ave 372474 max 372474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372474 Ave neighs/atom = 158.5 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 6.252 | 6.252 | 6.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14944.097 0 -14944.097 9182.7218 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2350 atoms 157.3% 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: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9956 ave 9956 max 9956 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: 371784 ave 371784 max 371784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371784 Ave neighs/atom = 158.206 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) = 6.252 | 6.252 | 6.252 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 -14944.097 -14944.097 38.587371 125.06671 7.6748831 9182.7218 9182.7218 -92.690549 27715.21 -74.354242 2.5120887 17633.73 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2350 atoms 104.9% 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: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9956 ave 9956 max 9956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185892 ave 185892 max 185892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371784 ave 371784 max 371784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371784 Ave neighs/atom = 158.206 Neighbor list builds = 0 Dangerous builds = 0 2350 -14944.0970887323 eV 2.51208871757953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11