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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -71.4578 0) to (41.2538 71.4578 7.00661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34674 6.41251 7.00661 Created 1251 atoms create_atoms CPU = 0.000806808 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.34674 6.41251 7.00661 Created 1251 atoms create_atoms CPU = 0.000698805 secs 1251 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 31 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2480 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8420.989 0 -8420.989 863.92363 32 0 -8438.8471 0 -8438.8471 -997.74942 Loop time of 0.60264 on 1 procs for 32 steps with 2480 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8420.98901113 -8438.83896259 -8438.84711794 Force two-norm initial, final = 25.6312 0.206853 Force max component initial, final = 4.4811 0.0366016 Final line search alpha, max atom move = 1 0.0366016 Iterations, force evaluations = 32 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59424 | 0.59424 | 0.59424 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00327 | | | 0.54 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12454 ave 12454 max 12454 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: 550752 ave 550752 max 550752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550752 Ave neighs/atom = 222.077 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -8438.8471 0 -8438.8471 -997.74942 41309.684 34 0 -8438.8648 0 -8438.8648 -44.993534 41259.437 Loop time of 0.0483081 on 1 procs for 2 steps with 2480 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8438.84711794 -8438.86457017 -8438.86478435 Force two-norm initial, final = 39.7539 0.229505 Force max component initial, final = 31.2038 0.0798945 Final line search alpha, max atom move = 0.000506574 4.04725e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047108 | 0.047108 | 0.047108 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008516 | | | 1.76 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12512 ave 12512 max 12512 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: 538310 ave 538310 max 538310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538310 Ave neighs/atom = 217.06 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.073 | 7.073 | 7.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8438.8648 0 -8438.8648 -44.993534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12516 ave 12516 max 12516 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: 539548 ave 539548 max 539548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539548 Ave neighs/atom = 217.56 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) = 7.073 | 7.073 | 7.073 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 -8438.8648 -8438.8648 41.236397 142.91554 7.0010495 -44.993534 -44.993534 -3.1011327 -129.83115 -2.0483182 2.5150712 1180.1369 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12516 ave 12516 max 12516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269774 ave 269774 max 269774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539548 ave 539548 max 539548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539548 Ave neighs/atom = 217.56 Neighbor list builds = 0 Dangerous builds = 0 2480 -8438.86478434619 eV 2.51507121810653 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00