LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 80.39020427227292 -80.39425427225504 80.39425427225504 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -80.3943 0) to (80.3902 80.3943 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.39425427225504 INF INF units box lattice fcc 4.04999998212 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71301 5.71301 4.05 create_atoms 1 region upper Created 1577 atoms group upper type 1 1577 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.932244958575643 0 0.3333333333333333 region lower block INF INF -80.39425427225504 0.0 INF INF units box lattice fcc 4.04999998212 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71301 5.71301 4.05 create_atoms 2 region lower Created 1577 atoms group lower type 2 1577 atoms in group lower displace_atoms lower move -8.932244958575643 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 = 20 39 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 35 atoms, new total = 3119 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 = 20 39 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10435.638 0 -10435.638 -1675.4695 265 0 -10460.312 0 -10460.312 -6207.6816 Loop time of 5.76491 on 1 procs for 265 steps with 3119 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10435.6380353 -10460.3123171 -10460.3123171 Force two-norm initial, final = 13.879 2.03667e-05 Force max component initial, final = 2.4103 3.09318e-06 Final line search alpha, max atom move = 1 3.09318e-06 Iterations, force evaluations = 265 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6349 | 5.6349 | 5.6349 | 0.0 | 97.74 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 0.47 Comm | 0.054803 | 0.054803 | 0.054803 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04816 | | | 0.84 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17565 ave 17565 max 17565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365360 ave 365360 max 365360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365360 Ave neighs/atom = 117.14 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -10460.312 0 -10460.312 -6207.6816 52349.575 1265 0 -10460.748 0 -10460.748 -1921.5801 52062.878 Loop time of 23.9385 on 1 procs for 1000 steps with 3119 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10460.3123171 -10460.7479995 -10460.7479995 Force two-norm initial, final = 224.109 0.0665978 Force max component initial, final = 160.559 0.0485479 Final line search alpha, max atom move = 0.271749 0.0131928 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.966 | 22.966 | 22.966 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8222 | | | 3.43 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17621 ave 17621 max 17621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365698 ave 365698 max 365698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365698 Ave neighs/atom = 117.248 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 = 20 39 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) = 9.549 | 9.549 | 9.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10460.748 0 -10460.748 -1921.5801 Loop time of 0 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 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 = 365868 Ave neighs/atom = 117.303 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) = 9.549 | 9.549 | 9.549 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10460.748 80.169081 160.78851 4.0389294 -1921.5801 -1.3448834 -5761.9054 -1.4899217 -10460.748 2.5219087 640.21853 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3119 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 | | 1.192e-06 | | |100.00 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435754 ave 435754 max 435754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435754 Ave neighs/atom = 139.71 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10460.7479995504 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.8288/numatoms.out 3119 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.8288/mindistance.out 2.52190869299702 write_dump all cfg output/dump_081.8288/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_081.8288/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:29