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 -79.4447 0) to (39.7203 79.4447 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32334 5.32334 4.03299 Created 778 atoms create_atoms CPU = 0.000270128 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32334 5.32334 4.03299 Created 778 atoms create_atoms CPU = 0.00014782 secs 778 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 = 6 24 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 14 atoms, new total = 1542 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 = 6 24 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) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4447.2477 0 -4447.2477 2647.5849 889 0 -4485.0453 0 -4485.0453 -2347.857 Loop time of 36.1885 on 1 procs for 889 steps with 1542 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 = -4447.24768632 -4485.04530717 -4485.04530717 Force two-norm initial, final = 36.8514 2.32372e-05 Force max component initial, final = 8.48534 2.86549e-06 Final line search alpha, max atom move = 1 2.86549e-06 Iterations, force evaluations = 889 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.928 | 35.928 | 35.928 | 0.0 | 99.28 Neigh | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.04 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05679 | | | 0.16 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22906 ave 22906 max 22906 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: 1.02876e+06 ave 1.02876e+06 max 1.02876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1028756 Ave neighs/atom = 667.157 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 : 889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 889 0 -4485.0453 0 -4485.0453 -2347.857 25452.751 1889 0 -4485.1111 0 -4485.1111 -828.63616 25399.419 Loop time of 42.0373 on 1 procs for 1000 steps with 1542 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 = -4485.04530717 -4485.11113392 -4485.11113522 Force two-norm initial, final = 46.4037 0.140109 Force max component initial, final = 42.9662 0.0675328 Final line search alpha, max atom move = 0.0104832 0.000707959 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.301 | 41.301 | 41.301 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.531 | | | 1.26 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22930 ave 22930 max 22930 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: 1.03144e+06 ave 1.03144e+06 max 1.03144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1031444 Ave neighs/atom = 668.9 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 = 6 24 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4485.1111 0 -4485.1111 -828.63616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22970 ave 22970 max 22970 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: 1.03176e+06 ave 1.03176e+06 max 1.03176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1031756 Ave neighs/atom = 669.102 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) = 12.21 | 12.21 | 12.21 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 -4485.1111 -4485.1111 39.583777 158.88939 4.0384216 -828.63616 -828.63616 -4.2452764 -2478.297 -3.3661694 2.5134091 638.34374 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22970 ave 22970 max 22970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515878 ave 515878 max 515878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03176e+06 ave 1.03176e+06 max 1.03176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1031756 Ave neighs/atom = 669.102 Neighbor list builds = 0 Dangerous builds = 0 1542 -4485.11113522498 eV 2.51340914995333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:18