LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 66.42501494603634 -66.42906495067656 66.42906495067656 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -66.4291 0) to (66.425 66.4291 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.42906495067656 INF INF units box lattice fcc 4.05000464022 orient x 13 -10 0 orient y 10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67946 5.67946 4.05 create_atoms 1 region upper Created 1078 atoms group upper type 1 1078 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.380548760085527 0 0.3333333333333333 region lower block INF INF -66.42906495067656 0.0 INF INF units box lattice fcc 4.05000464022 orient x 13 10 0 orient y -10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67946 5.67946 4.05 create_atoms 2 region lower Created 1078 atoms group lower type 2 1078 atoms in group lower displace_atoms lower move -7.380548760085527 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 33 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 28 atoms, new total = 2128 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 33 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) = 5.602 | 5.602 | 5.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.7562 0 -7105.7562 -1226.0209 571 0 -7136.2902 0 -7136.2902 -6803.7967 Loop time of 5.94437 on 1 procs for 571 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7105.75616134 -7136.29020504 -7136.29020504 Force two-norm initial, final = 16.9259 2.06302e-06 Force max component initial, final = 3.36782 4.64696e-07 Final line search alpha, max atom move = 1 4.64696e-07 Iterations, force evaluations = 571 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7839 | 5.7839 | 5.7839 | 0.0 | 97.30 Neigh | 0.055926 | 0.055926 | 0.055926 | 0.0 | 0.94 Comm | 0.059864 | 0.059864 | 0.059864 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04466 | | | 0.75 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249994 ave 249994 max 249994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249994 Ave neighs/atom = 117.478 Neighbor list builds = 9 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) = 9.053 | 9.053 | 9.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 571 0 -7136.2902 0 -7136.2902 -6803.7967 35741.709 1571 0 -7136.7304 0 -7136.7304 -1598.0811 35503.782 Loop time of 11.0042 on 1 procs for 1000 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7136.29020504 -7136.73041712 -7136.73041712 Force two-norm initial, final = 185.967 0.00529537 Force max component initial, final = 133.384 0.00387255 Final line search alpha, max atom move = 0.316199 0.0012245 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094658 | 0.094658 | 0.094658 | 0.0 | 0.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3968 | | | 3.61 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249911 ave 249911 max 249911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249911 Ave neighs/atom = 117.439 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 16 33 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) = 8.814 | 8.814 | 8.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.7304 0 -7136.7304 -1598.0811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250019 ave 250019 max 250019 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 = 250019 Ave neighs/atom = 117.49 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) = 8.814 | 8.814 | 8.814 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7136.7304 66.221747 132.85813 4.0353931 -1598.0811 -0.17422166 -4793.9896 -0.079456412 -7136.7304 2.5760175 608.47798 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250019 ave 250019 max 250019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297000 ave 297000 max 297000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297000 Ave neighs/atom = 139.568 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.1372/energy.out -7136.73041711971 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.1372/numatoms.out 2128 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.1372/mindistance.out 2.57601751631381 write_dump all cfg output/dump_075.1372/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_075.1372/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:17