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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -63.4127 0) to (36.6093 63.4127 6.21778) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6322 5.69057 6.21778 Created 1250 atoms create_atoms CPU = 0.000816107 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6322 5.69057 6.21778 Created 1250 atoms create_atoms CPU = 0.000686884 secs 1250 atoms in group lower Displacing atoms ... 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 34 2 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2478 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.515 | 6.515 | 6.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8643.0001 0 -8643.0001 6180.5362 36 0 -8687.4205 0 -8687.4205 -3226.454 Loop time of 1.55125 on 1 procs for 36 steps with 2478 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8643.00011036 -8687.41219162 -8687.42048223 Force two-norm initial, final = 64.5878 0.317042 Force max component initial, final = 10.4096 0.0435135 Final line search alpha, max atom move = 0.970829 0.0422442 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050776 | 0.0050776 | 0.0050776 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0036 | | | 0.23 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 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: 430940 ave 430940 max 430940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430940 Ave neighs/atom = 173.906 Neighbor list builds = 0 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.515 | 6.515 | 6.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -8687.4205 0 -8687.4205 -3226.454 28869.095 38 0 -8687.4579 0 -8687.4579 -1231.9216 28825.799 Loop time of 0.0796199 on 1 procs for 2 steps with 2478 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8687.42048223 -8687.45722273 -8687.45792547 Force two-norm initial, final = 63.9398 0.362344 Force max component initial, final = 55.9229 0.130438 Final line search alpha, max atom move = 0.000185534 2.42007e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07856 | 0.07856 | 0.07856 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008307 | | | 1.04 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 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: 386112 ave 386112 max 386112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386112 Ave neighs/atom = 155.816 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.653 | 6.653 | 6.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8687.4579 0 -8687.4579 -1231.9216 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 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: 395742 ave 395742 max 395742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395742 Ave neighs/atom = 159.702 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.653 | 6.653 | 6.653 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 -8687.4579 -8687.4579 36.595518 126.82549 6.210791 -1231.9216 -1231.9216 -7.247195 -3682.1188 -6.3989282 2.3038254 1032.3312 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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 | | 1.907e-06 | | |100.00 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197871 ave 197871 max 197871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395742 ave 395742 max 395742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395742 Ave neighs/atom = 159.702 Neighbor list builds = 0 Dangerous builds = 0 2478 -8687.45792547325 eV 2.30382538529099 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01