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 -65.034 0) to (32.515 65.034 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50254 5.50254 4.03299 Created 521 atoms create_atoms CPU = 0.000225067 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50254 5.50254 4.03299 Created 521 atoms create_atoms CPU = 0.00011301 secs 521 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 = 5 19 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 11 atoms, new total = 1031 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 = 5 19 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2973.5327 0 -2973.5327 1582.9861 853 0 -2997.9051 0 -2997.9051 -3958.6939 Loop time of 23.1637 on 1 procs for 853 steps with 1031 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 = -2973.53268536 -2997.90511942 -2997.90511942 Force two-norm initial, final = 25.1802 1.50943e-05 Force max component initial, final = 6.14427 2.54504e-06 Final line search alpha, max atom move = 1 2.54504e-06 Iterations, force evaluations = 853 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.978 | 22.978 | 22.978 | 0.0 | 99.20 Neigh | 0.010596 | 0.010596 | 0.010596 | 0.0 | 0.05 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03807 | | | 0.16 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17417 ave 17417 max 17417 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: 684218 ave 684218 max 684218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684218 Ave neighs/atom = 663.645 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 : 853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 853 0 -2997.9051 0 -2997.9051 -3958.6939 17056.159 1853 0 -2997.9799 0 -2997.9799 -1492.8087 16998.262 Loop time of 28.3305 on 1 procs for 1000 steps with 1031 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 = -2997.90511942 -2997.97990287 -2997.97990315 Force two-norm initial, final = 47.1231 0.0476487 Force max component initial, final = 41.8214 0.0263753 Final line search alpha, max atom move = 0.0373736 0.00098574 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.778 | 27.778 | 27.778 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.55 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3963 | | | 1.40 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17449 ave 17449 max 17449 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: 686354 ave 686354 max 686354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686354 Ave neighs/atom = 665.717 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 = 5 19 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) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2997.9799 0 -2997.9799 -1492.8087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17465 ave 17465 max 17465 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: 684822 ave 684822 max 684822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684822 Ave neighs/atom = 664.231 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) = 10.52 | 10.52 | 10.52 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 -2997.9799 -2997.9799 32.354193 130.06804 4.0392745 -1492.8087 -1492.8087 1.9716263 -4482.8877 2.4898905 2.5427338 446.24836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17465 ave 17465 max 17465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342411 ave 342411 max 342411 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684822 ave 684822 max 684822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684822 Ave neighs/atom = 664.231 Neighbor list builds = 0 Dangerous builds = 0 1031 -2997.97990314832 eV 2.54273375889691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:51