LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 3.32812592387 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 region whole block 0 33.447251586321556 -33.45057971224543 33.45057971224543 0 3.32812592387 units box create_box 2 whole Created orthogonal box = (0 -33.4506 0) to (33.4473 33.4506 3.32813) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 33.45057971224543 INF INF units box lattice fcc 3.32812592387 orient x 10 -1 0 orient y 1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.64277 3.64277 3.32813 create_atoms 1 region upper Created 406 atoms group upper type 1 406 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.522444029504401 0 0.3333333333333333 region lower block INF INF -33.45057971224543 0.0 INF INF units box lattice fcc 3.32812592387 orient x 10 1 0 orient y -1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.64277 3.64277 3.32813 create_atoms 2 region lower Created 406 atoms group lower type 2 406 atoms in group lower displace_atoms lower move -4.522444029504401 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial LennardJones612_UniversalShifted__MO_959249795837_002 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 1.66406296194 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 7 13 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: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 16 atoms, new total = 796 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 7 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.773 | 5.773 | 5.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16802.531 0 -16802.531 795386.24 284 0 -17625.113 0 -17625.113 -104414.68 Loop time of 5.23589 on 1 procs for 284 steps with 796 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16802.5307198 -17625.1127603 -17625.1127603 Force two-norm initial, final = 2762.19 2.40772e-05 Force max component initial, final = 989.858 4.48119e-06 Final line search alpha, max atom move = 1 4.48119e-06 Iterations, force evaluations = 284 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1624 | 5.1624 | 5.1624 | 0.0 | 98.60 Neigh | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 0.13 Comm | 0.042344 | 0.042344 | 0.042344 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02438 | | | 0.47 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11644 ave 11644 max 11644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394294 ave 394294 max 394294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394294 Ave neighs/atom = 495.344 Neighbor list builds = 1 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 6.154 | 6.154 | 6.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -17625.113 0 -17625.113 -104414.68 7447.214 1284 0 -17625.573 0 -17625.573 -31510.579 7429.3426 Loop time of 16.2113 on 1 procs for 1000 steps with 796 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -17625.1127603 -17625.5733774 -17625.5733775 Force two-norm initial, final = 533.956 0.0823003 Force max component initial, final = 399.38 0.0623943 Final line search alpha, max atom move = 0.0252247 0.00157388 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093266 | 0.093266 | 0.093266 | 0.0 | 0.58 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5079 | | | 3.13 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11223 ave 11223 max 11223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394203 ave 394203 max 394203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394203 Ave neighs/atom = 495.23 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 7 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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 Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17625.573 0 -17625.573 -31510.579 Loop time of 0 on 1 procs for 0 steps with 796 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394611 ave 394611 max 394611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394611 Ave neighs/atom = 495.742 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.286 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -17625.573 33.397376 66.901159 3.3250976 -31510.579 -4.409869 -94513.883 -13.443405 -17625.573 2.1750201 264.10725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 atoms 0.0% CPU use with 1 MPI tasks x no 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394611 ave 394611 max 394611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434936 ave 434936 max 434936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434936 Ave neighs/atom = 546.402 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_011.4212/energy.out -17625.5733775277 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_011.4212/numatoms.out 796 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_011.4212/mindistance.out 2.17502006382225 write_dump all cfg output/dump_011.4212/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_011.4212/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:21