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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -37.1872 0) to (21.4684 37.1872 4.96896) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60036 4.4267 4.96896 Created 340 atoms create_atoms CPU = 0.000326157 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60036 4.4267 4.96896 Created 338 atoms create_atoms CPU = 0.000188112 secs 338 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 676 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2571.8807 0 -2571.8807 74535.405 310 0 -2789.4699 0 -2789.4699 13213.155 Loop time of 3.53342 on 1 procs for 310 steps with 676 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 = -2571.88065847 -2789.46722538 -2789.46993736 Force two-norm initial, final = 240.062 0.235212 Force max component initial, final = 36.2373 0.0437594 Final line search alpha, max atom move = 1 0.0437594 Iterations, force evaluations = 310 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4536 | 3.4536 | 3.4536 | 0.0 | 97.74 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 0.96 Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01244 | | | 0.35 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 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: 262368 ave 262368 max 262368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262368 Ave neighs/atom = 388.118 Neighbor list builds = 7 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 : 310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310 0 -2789.4699 0 -2789.4699 13213.155 7933.9111 327 0 -2791.85 0 -2791.85 -14552.916 8061.449 Loop time of 0.107514 on 1 procs for 17 steps with 676 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2789.46993736 -2791.8486693 -2791.84995846 Force two-norm initial, final = 305.256 1.50499 Force max component initial, final = 299.897 0.502557 Final line search alpha, max atom move = 0.000227873 0.000114519 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10439 | 0.10439 | 0.10439 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002326 | | | 2.16 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 262728 ave 262728 max 262728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262728 Ave neighs/atom = 388.651 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2791.85 0 -2791.85 -14552.916 Loop time of 2.14577e-06 on 1 procs for 0 steps with 676 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 | | 2.146e-06 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 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: 259068 ave 259068 max 259068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259068 Ave neighs/atom = 383.237 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) = 5.531 | 5.531 | 5.531 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 -2791.85 -2791.85 21.464339 74.374317 5.0497816 -14552.916 -14552.916 99.86231 -43789.939 31.327467 2.3570164 2974.1884 Loop time of 2.14577e-06 on 1 procs for 0 steps with 676 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 | | 2.146e-06 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129534 ave 129534 max 129534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259068 ave 259068 max 259068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259068 Ave neighs/atom = 383.237 Neighbor list builds = 0 Dangerous builds = 0 676 -2791.84995845543 eV 2.35701643796982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03