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 12.754420368878176 -51.02171477737279 51.02171477737279 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -51.0217 0) to (12.7544 51.0217 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 51.02171477737279 INF INF units box lattice fcc 4.03330186009 orient x 3 -1 0 orient y 1 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.10177 5.10177 4.0333 create_atoms 1 region upper Created 162 atoms group upper type 1 162 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.4230249470757705 0 0.3333333333333333 region lower block INF INF -51.02171477737279 0.0 INF INF units box lattice fcc 4.03330186009 orient x 3 1 0 orient y -1 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.10177 5.10177 4.0333 create_atoms 2 region lower Created 162 atoms group lower type 2 162 atoms in group lower displace_atoms lower move -1.4230249470757705 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 = 4 25 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 6 atoms, new total = 318 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 = 4 25 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1055.0468 0 -1055.0468 10291.69 196 0 -1068.1952 0 -1068.1952 413.37659 Loop time of 0.602162 on 1 procs for 196 steps with 318 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1055.04684347 -1068.19521514 -1068.19521514 Force two-norm initial, final = 25.2271 5.71604e-06 Force max component initial, final = 6.25964 1.13852e-06 Final line search alpha, max atom move = 1 1.13852e-06 Iterations, force evaluations = 196 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59353 | 0.59353 | 0.59353 | 0.0 | 98.57 Neigh | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.14 Comm | 0.0050507 | 0.0050507 | 0.0050507 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002708 | | | 0.45 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3981 ave 3981 max 3981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39994 ave 39994 max 39994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39994 Ave neighs/atom = 125.767 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -1068.1952 0 -1068.1952 413.37659 5249.3617 1103 0 -1068.1964 0 -1068.1964 1084.6349 5244.9678 Loop time of 2.16251 on 1 procs for 907 steps with 318 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1068.19521514 -1068.19638782 -1068.19638782 Force two-norm initial, final = 3.5585 3.86093e-05 Force max component initial, final = 2.97639 3.82639e-05 Final line search alpha, max atom move = 1 3.82639e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0376 | 2.0376 | 2.0376 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08947 | | | 4.14 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40202 ave 40202 max 40202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40202 Ave neighs/atom = 126.421 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 = 3 25 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1068.1964 0 -1068.1964 1084.6349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40246 ave 40246 max 40246 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 = 40246 Ave neighs/atom = 126.56 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) = 4.545 | 4.545 | 4.545 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1068.1964 12.745628 102.04343 4.0327059 1084.6349 0.0014560087 3253.9148 -0.011686724 -1068.1964 2.6161657 214.98227 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40246 ave 40246 max 40246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45688 ave 45688 max 45688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45688 Ave neighs/atom = 143.673 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_036.8699/energy.out -1068.19638781699 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_036.8699/numatoms.out 318 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_036.8699/mindistance.out 2.61616570778014 write_dump all cfg output/dump_036.8699/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_036.8699/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02