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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -65.6563 0) to (65.6523 65.6563 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69812 5.69812 4.03299 Created 1062 atoms create_atoms CPU = 0.000304937 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69812 5.69812 4.03299 Created 1062 atoms create_atoms CPU = 0.000206947 secs 1062 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.37 | 14.37 | 14.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6030.7875 0 -6030.7875 32.186695 376 0 -6103.2452 0 -6103.2452 -9052.4004 Loop time of 19.3817 on 1 procs for 376 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6030.78751253 -6103.24524514 -6103.24524514 Force two-norm initial, final = 25.484 1.1607e-05 Force max component initial, final = 4.12199 1.55012e-06 Final line search alpha, max atom move = 1 1.55012e-06 Iterations, force evaluations = 376 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 98.98 Neigh | 0.08076 | 0.08076 | 0.08076 | 0.0 | 0.42 Comm | 0.088108 | 0.088108 | 0.088108 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02911 | | | 0.15 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26564 ave 26564 max 26564 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: 1.3738e+06 ave 1.3738e+06 max 1.3738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373800 Ave neighs/atom = 656.692 Neighbor list builds = 4 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.37 | 14.37 | 14.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 376 0 -6103.2452 0 -6103.2452 -9052.4004 34768.303 1376 0 -6103.9898 0 -6103.9898 -3586.8313 34508.456 Loop time of 55.6531 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6103.24524514 -6103.98979839 -6103.98979873 Force two-norm initial, final = 166.673 0.0180093 Force max component initial, final = 157.07 0.0142993 Final line search alpha, max atom move = 0.0203406 0.000290856 Iterations, force evaluations = 1000 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.806 | 54.806 | 54.806 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23291 | 0.23291 | 0.23291 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6142 | | | 1.10 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26508 ave 26508 max 26508 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: 1.3763e+06 ave 1.3763e+06 max 1.3763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1376304 Ave neighs/atom = 657.889 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6103.9898 0 -6103.9898 -3586.8313 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26476 ave 26476 max 26476 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: 1.37746e+06 ave 1.37746e+06 max 1.37746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1377456 Ave neighs/atom = 658.44 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 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 -6103.9898 -6103.9898 65.856408 131.31266 3.9904411 -3586.8313 -3586.8313 -0.4958193 -10760.655 0.65688949 2.5624044 180.50952 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2092 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 | | 1.192e-06 | | |100.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26476 ave 26476 max 26476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 688728 ave 688728 max 688728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37746e+06 ave 1.37746e+06 max 1.37746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1377456 Ave neighs/atom = 658.44 Neighbor list builds = 0 Dangerous builds = 0 2092 -6103.98979873028 eV 2.56240435993757 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:15