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 26.832209017034174 -53.66774615999222 53.66774615999222 0 3.32812592387 units box create_box 2 whole Created orthogonal box = (0 -53.6677 0) to (26.8322 53.6677 3.32813) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.66774615999222 INF INF units box lattice fcc 3.32812592387 orient x 8 -1 0 orient y 1 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.71523 3.71523 3.32813 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.628015986734347 0 0.3333333333333333 region lower block INF INF -53.66774615999222 0.0 INF INF units box lattice fcc 3.32812592387 orient x 8 1 0 orient y -1 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.71523 3.71523 3.32813 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -3.628015986734347 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 = 6 21 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 12 atoms, new total = 1032 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 = 6 21 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21796.513 0 -21796.513 901122.12 453 0 -22967.039 0 -22967.039 10961.395 Loop time of 7.74041 on 1 procs for 453 steps with 1032 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21796.512884 -22967.0388744 -22967.0388744 Force two-norm initial, final = 4699.85 0.000112092 Force max component initial, final = 1176.73 1.98869e-05 Final line search alpha, max atom move = 1 1.98869e-05 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3045 | 7.3045 | 7.3045 | 0.0 | 94.37 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 0.37 Comm | 0.31736 | 0.31736 | 0.31736 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08974 | | | 1.16 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514460 ave 514460 max 514460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514460 Ave neighs/atom = 498.508 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -22967.039 0 -22967.039 10961.395 9585.1636 1453 0 -22967.041 0 -22967.041 7378.1378 9586.2641 Loop time of 16.9312 on 1 procs for 1000 steps with 1032 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -22967.0388744 -22967.0407734 -22967.0407734 Force two-norm initial, final = 34.9355 0.000670256 Force max component initial, final = 31.1691 0.000479359 Final line search alpha, max atom move = 1 0.000479359 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.881 | 15.881 | 15.881 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27405 | 0.27405 | 0.27405 | 0.0 | 1.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7764 | | | 4.59 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514334 ave 514334 max 514334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514334 Ave neighs/atom = 498.386 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 = 6 21 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) = 9.951 | 9.951 | 9.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22967.041 0 -22967.041 7378.1378 Loop time of 0 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514334 ave 514334 max 514334 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 = 514334 Ave neighs/atom = 498.386 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) = 9.951 | 9.951 | 9.951 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -22967.041 26.831825 107.33549 3.3285557 7378.1378 -0.029411108 22134.523 -0.080126764 -22967.041 2.1633012 310.11344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514334 ave 514334 max 514334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566432 ave 566432 max 566432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566432 Ave neighs/atom = 548.868 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_014.2500/energy.out -22967.0407734081 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_014.2500/numatoms.out 1032 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_014.2500/mindistance.out 2.16330119538679 write_dump all cfg output/dump_014.2500/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_014.2500/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:24