LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms create_atoms CPU = 0.000257969 secs 725 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms create_atoms CPU = 0.00014019 secs 725 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 26 atoms, new total = 1424 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4742.511 0 -4742.511 2617.674 326 0 -4770.6357 0 -4770.6357 -7903.4623 Loop time of 9.04825 on 1 procs for 326 steps with 1424 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 = -4742.51099013 -4770.63565288 -4770.63565288 Force two-norm initial, final = 29.2337 1.849e-05 Force max component initial, final = 6.12211 4.09122e-06 Final line search alpha, max atom move = 1 4.09122e-06 Iterations, force evaluations = 326 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9963 | 8.9963 | 8.9963 | 0.0 | 99.43 Neigh | 0.0030839 | 0.0030839 | 0.0030839 | 0.0 | 0.03 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02047 | | | 0.23 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56258 ave 56258 max 56258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112516 ave 112516 max 112516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112516 Ave neighs/atom = 79.014 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 : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326 0 -4770.6357 0 -4770.6357 -7903.4623 24049.473 1326 0 -4770.9266 0 -4770.9266 -3205.329 23894.509 Loop time of 31.2965 on 1 procs for 1000 steps with 1424 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 = -4770.63565288 -4770.92655048 -4770.92655049 Force two-norm initial, final = 114.132 0.00836628 Force max component initial, final = 93.5976 0.00723441 Final line search alpha, max atom move = 0.475209 0.00343785 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.91 | 30.91 | 30.91 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082642 | 0.082642 | 0.082642 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3036 | | | 0.97 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56256 ave 56256 max 56256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112512 ave 112512 max 112512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112512 Ave neighs/atom = 79.0112 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4770.9266 0 -4770.9266 -3205.329 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1424 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 | | 1.192e-06 | | |100.00 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57430 ave 57430 max 57430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114860 ave 114860 max 114860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114860 Ave neighs/atom = 80.6601 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.15 | 12.15 | 12.15 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 -4770.9266 -4770.9266 54.436944 108.98242 4.0276147 -3205.329 -3205.329 0.48463485 -9616.499 0.027441835 2.610869 237.70463 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57430 ave 57430 max 57430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114860 ave 114860 max 114860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114860 Ave neighs/atom = 80.6601 Neighbor list builds = 0 Dangerous builds = 0 1424 -4770.92655048969 eV 2.61086896293095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40