LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 64.0362846696446 -64.04033467989362 64.04033467989362 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -64.0403 0) to (64.0363 64.0403 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 64.04033467989362 INF INF units box lattice fcc 4.05001024902 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63519 5.63519 4.05001 create_atoms 1 region upper Created 1002 atoms group upper type 1 1002 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.115124735378854 0 0.3333333333333333 region lower block INF INF -64.04033467989362 0.0 INF INF units box lattice fcc 4.05001024902 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63519 5.63519 4.05001 create_atoms 2 region lower Created 1002 atoms group lower type 2 1002 atoms in group lower displace_atoms lower move -7.115124735378854 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 34 2 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 24 atoms, new total = 1980 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 34 2 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6666.0131 0 -6666.0131 2129.9167 285 0 -6695.1235 0 -6695.1235 -4330.7015 Loop time of 2.69625 on 1 procs for 285 steps with 1980 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6666.01306834 -6695.12350512 -6695.12350512 Force two-norm initial, final = 33.7016 3.1805e-05 Force max component initial, final = 7.99507 6.95847e-06 Final line search alpha, max atom move = 1 6.95847e-06 Iterations, force evaluations = 285 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6452 | 2.6452 | 2.6452 | 0.0 | 98.11 Neigh | 0.0066688 | 0.0066688 | 0.0066688 | 0.0 | 0.25 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02078 | | | 0.77 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181363 ave 181363 max 181363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181363 Ave neighs/atom = 91.5975 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -6695.1235 0 -6695.1235 -4330.7015 33217.415 1285 0 -6695.2826 0 -6695.2826 -1088.7361 33075.704 Loop time of 11.8684 on 1 procs for 1000 steps with 1980 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6695.12350512 -6695.28262272 -6695.28262272 Force two-norm initial, final = 105.395 0.00160703 Force max component initial, final = 75.2777 0.00158091 Final line search alpha, max atom move = 0.253654 0.000401005 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.247 | 11.247 | 11.247 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 1.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4329 | | | 3.65 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680 ave 11680 max 11680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175766 ave 175766 max 175766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175766 Ave neighs/atom = 88.7707 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 34 2 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) = 5.299 | 5.299 | 5.299 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6695.2826 0 -6695.2826 -1088.7361 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11685 ave 11685 max 11685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191784 ave 191784 max 191784 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 = 191784 Ave neighs/atom = 96.8606 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) = 5.299 | 5.299 | 5.299 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6695.2826 63.935147 128.08067 4.0391114 -1088.7361 -0.010156887 -3266.1218 -0.076372932 -6695.2826 2.5224086 828.88594 Loop time of 0 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11685 ave 11685 max 11685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191784 ave 191784 max 191784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228192 ave 228192 max 228192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228192 Ave neighs/atom = 115.248 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6695.28262271609 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.3903/numatoms.out 1980 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.3903/mindistance.out 2.52240858439091 write_dump all cfg output/dump_069.3903/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_069.3903/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14