LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 53.81095848653665 -53.81499178839674 53.81499178839674 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -53.815 0) to (53.811 53.815 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.81499178839674 INF INF units box lattice fcc 4.03330186009 orient x 13 -3 0 orient y 3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83694 4.83694 4.0333 create_atoms 1 region upper Created 714 atoms group upper type 1 714 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.003748828856851 0 0.3333333333333333 region lower block INF INF -53.81499178839674 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 3 0 orient y -3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83694 4.83694 4.0333 create_atoms 2 region lower Created 714 atoms group lower type 2 714 atoms in group lower displace_atoms lower move -6.003748828856851 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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 20 atoms, new total = 1408 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4710.1714 0 -4710.1714 1341.0441 320 0 -4729.133 0 -4729.133 -3119.3671 Loop time of 3.14494 on 1 procs for 320 steps with 1408 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4710.17140295 -4729.13303134 -4729.13303134 Force two-norm initial, final = 26.5417 1.72217e-05 Force max component initial, final = 5.16364 3.9461e-06 Final line search alpha, max atom move = 1 3.9461e-06 Iterations, force evaluations = 320 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0936 | 3.0936 | 3.0936 | 0.0 | 98.37 Neigh | 0.0093212 | 0.0093212 | 0.0093212 | 0.0 | 0.30 Comm | 0.023455 | 0.023455 | 0.023455 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01858 | | | 0.59 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167333 ave 167333 max 167333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167333 Ave neighs/atom = 118.844 Neighbor list builds = 2 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -4729.133 0 -4729.133 -3119.3671 23359.564 1320 0 -4729.2241 0 -4729.2241 -209.08676 23272.481 Loop time of 10.2934 on 1 procs for 1000 steps with 1408 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4729.13303134 -4729.22405193 -4729.22405226 Force two-norm initial, final = 67.7851 0.0944873 Force max component initial, final = 50.5363 0.0760421 Final line search alpha, max atom move = 0.0540015 0.00410639 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.906 | 9.906 | 9.906 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067316 | 0.067316 | 0.067316 | 0.0 | 0.65 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.32 | | | 3.11 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167268 ave 167268 max 167268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167268 Ave neighs/atom = 118.798 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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) = 5.183 | 5.183 | 5.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4729.2241 0 -4729.2241 -209.08676 Loop time of 0 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167712 ave 167712 max 167712 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 = 167712 Ave neighs/atom = 119.114 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) = 5.183 | 5.183 | 5.183 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4729.2241 53.729403 107.62998 4.0243654 -209.08676 -5.2271293 -618.22136 -3.8117945 -4729.2241 2.5266316 962.37862 Loop time of 0 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167712 ave 167712 max 167712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198572 ave 198572 max 198572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198572 Ave neighs/atom = 141.031 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.9892/energy.out -4729.22405226142 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_025.9892/numatoms.out 1408 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_025.9892/mindistance.out 2.5266316109923 write_dump all cfg output/dump_025.9892/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_025.9892/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13