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 -71.3549 0) to (71.3509 71.3549 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69895 5.69895 4.03299 Created 1254 atoms create_atoms CPU = 0.000349045 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69895 5.69895 4.03299 Created 1254 atoms create_atoms CPU = 0.000229836 secs 1254 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 = 11 21 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 = 2476 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 = 11 21 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) = 19.11 | 19.11 | 19.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7144.4026 0 -7144.4026 548.13284 353 0 -7225.9763 0 -7225.9763 -7708.1976 Loop time of 21.4217 on 1 procs for 353 steps with 2476 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 = -7144.40262546 -7225.97629273 -7225.97629273 Force two-norm initial, final = 29.7494 9.06764e-05 Force max component initial, final = 4.65405 9.63341e-06 Final line search alpha, max atom move = 1 9.63341e-06 Iterations, force evaluations = 353 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.202 | 21.202 | 21.202 | 0.0 | 98.97 Neigh | 0.094813 | 0.094813 | 0.094813 | 0.0 | 0.44 Comm | 0.093761 | 0.093761 | 0.093761 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03146 | | | 0.15 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30228 ave 30228 max 30228 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: 1.6287e+06 ave 1.6287e+06 max 1.6287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1628696 Ave neighs/atom = 657.793 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 : 353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.11 | 19.11 | 19.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 353 0 -7225.9763 0 -7225.9763 -7708.1976 41065.757 1353 0 -7226.5925 0 -7226.5925 -3113.8741 40808.679 Loop time of 65.8986 on 1 procs for 1000 steps with 2476 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 = -7225.97629273 -7226.59250245 -7226.59250328 Force two-norm initial, final = 166.205 0.177744 Force max component initial, final = 156.37 0.163764 Final line search alpha, max atom move = 0.0334909 0.0054846 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.927 | 64.927 | 64.927 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26638 | 0.26638 | 0.26638 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7054 | | | 1.07 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30220 ave 30220 max 30220 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: 1.63259e+06 ave 1.63259e+06 max 1.63259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1632592 Ave neighs/atom = 659.367 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 = 11 21 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) = 18 | 18 | 18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7226.5925 0 -7226.5925 -3113.8741 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30172 ave 30172 max 30172 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: 1.6342e+06 ave 1.6342e+06 max 1.6342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634200 Ave neighs/atom = 660.016 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) = 18 | 18 | 18 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 -7226.5925 -7226.5925 71.531192 142.70977 3.9976372 -3113.8741 -3113.8741 -6.4457283 -9332.5393 -2.6372056 2.5611813 181.02091 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30172 ave 30172 max 30172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817100 ave 817100 max 817100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6342e+06 ave 1.6342e+06 max 1.6342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634200 Ave neighs/atom = 660.016 Neighbor list builds = 0 Dangerous builds = 0 2476 -7226.59250328387 eV 2.56118131453198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:27