LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -59.5504 0) to (59.5464 59.5504 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46297 5.46297 4.03299 Created 874 atoms create_atoms CPU = 0.000267029 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46297 5.46297 4.03299 Created 874 atoms create_atoms CPU = 0.000155926 secs 874 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9 18 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 26 atoms, new total = 1722 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 = 9 18 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) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4960.4785 0 -4960.4785 371.35709 517 0 -5002.9069 0 -5002.9069 -6488.1381 Loop time of 28.4517 on 1 procs for 517 steps with 1722 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 = -4960.47854661 -5002.90692738 -5002.90692738 Force two-norm initial, final = 28.1834 4.733e-05 Force max component initial, final = 5.63985 5.29785e-06 Final line search alpha, max atom move = 1 5.29785e-06 Iterations, force evaluations = 517 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.237 | 28.237 | 28.237 | 0.0 | 99.25 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.08 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04778 | | | 0.17 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22982 ave 22982 max 22982 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: 1.14176e+06 ave 1.14176e+06 max 1.14176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1141756 Ave neighs/atom = 663.041 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 : 517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 517 0 -5002.9069 0 -5002.9069 -6488.1381 28602.03 1517 0 -5003.1839 0 -5003.1839 -2156.1344 28431.918 Loop time of 57.3274 on 1 procs for 1000 steps with 1722 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 = -5002.90692738 -5003.18385691 -5003.18386133 Force two-norm initial, final = 126.971 0.349215 Force max component initial, final = 100.079 0.346317 Final line search alpha, max atom move = 0.00438461 0.00151846 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.359 | 56.359 | 56.359 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 0.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7186 | | | 1.25 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23102 ave 23102 max 23102 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: 1.13414e+06 ave 1.13414e+06 max 1.13414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134144 Ave neighs/atom = 658.62 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 9 18 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) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5003.1839 0 -5003.1839 -2156.1344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23102 ave 23102 max 23102 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: 1.1363e+06 ave 1.1363e+06 max 1.1363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136300 Ave neighs/atom = 659.872 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.6 | 12.6 | 12.6 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 -5003.1839 -5003.1839 59.26199 119.10079 4.0282396 -2156.1344 -2156.1344 -19.422203 -6448.5471 -0.43377359 2.5374844 870.44756 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568150 ave 568150 max 568150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.1363e+06 ave 1.1363e+06 max 1.1363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1136300 Ave neighs/atom = 659.872 Neighbor list builds = 0 Dangerous builds = 0 1722 -5003.18386133287 eV 2.53748436342015 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26