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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -50.6226 0) to (50.6185 50.6226 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48099 5.48099 4.0398 Created 630 atoms create_atoms CPU = 0.000230074 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48099 5.48099 4.0398 Created 630 atoms create_atoms CPU = 0.000140905 secs 630 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1238 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.687 | 6.687 | 6.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3507.6182 0 -3507.6182 1553.4268 716 0 -3549.5023 0 -3549.5023 -7155.2531 Loop time of 13.082 on 1 procs for 716 steps with 1238 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 = -3507.6182452 -3549.50225028 -3549.50225028 Force two-norm initial, final = 29.438 2.86737e-05 Force max component initial, final = 5.31413 5.33636e-06 Final line search alpha, max atom move = 1 5.33636e-06 Iterations, force evaluations = 716 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.943 | 12.943 | 12.943 | 0.0 | 98.94 Neigh | 0.016813 | 0.016813 | 0.016813 | 0.0 | 0.13 Comm | 0.090071 | 0.090071 | 0.090071 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03243 | | | 0.25 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14386 ave 14386 max 14386 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: 487672 ave 487672 max 487672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487672 Ave neighs/atom = 393.919 Neighbor list builds = 2 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.687 | 6.687 | 6.687 Mbytes Step Temp E_pair E_mol TotEng Press Volume 716 0 -3549.5023 0 -3549.5023 -7155.2531 20703.482 1716 0 -3549.7624 0 -3549.7624 -2525.0888 20572.69 Loop time of 19.0555 on 1 procs for 1000 steps with 1238 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 = -3549.50225028 -3549.76242181 -3549.7624219 Force two-norm initial, final = 102.319 0.0353694 Force max component initial, final = 84.6774 0.0319789 Final line search alpha, max atom move = 0.109717 0.00350863 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3473 | | | 1.82 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14386 ave 14386 max 14386 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: 482328 ave 482328 max 482328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482328 Ave neighs/atom = 389.603 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.826 | 6.826 | 6.826 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3549.7624 0 -3549.7624 -2525.0888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14435 ave 14435 max 14435 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: 496404 ave 496404 max 496404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496404 Ave neighs/atom = 400.973 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) = 6.826 | 6.826 | 6.826 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 -3549.7624 -3549.7624 50.289181 101.24514 4.0405672 -2525.0888 -2525.0888 2.4742719 -7578.4961 0.75530245 2.5298522 713.06131 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248202 ave 248202 max 248202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496404 ave 496404 max 496404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496404 Ave neighs/atom = 400.973 Neighbor list builds = 0 Dangerous builds = 0 1238 -3549.76242189568 eV 2.52985215785585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32