LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 63.96134293366582 -63.96538820418329 63.96538820418329 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -63.9654 0) to (63.9613 63.9654 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 63.96538820418329 INF INF units box lattice fcc 4.04527051747 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6286 5.6286 4.04527 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 -63.96538820418329 0.0 INF INF units box lattice fcc 4.04527051747 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6286 5.6286 4.04527 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_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 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 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 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) = 9.807 | 9.807 | 9.807 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6716.1073 0 -6716.1073 187.35609 329 0 -6737.0444 0 -6737.0444 -3711.5894 Loop time of 6.71839 on 1 procs for 329 steps with 1980 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6716.10726877 -6737.0443795 -6737.0443795 Force two-norm initial, final = 24.0927 4.54826e-08 Force max component initial, final = 5.88223 5.87028e-09 Final line search alpha, max atom move = 1 5.87028e-09 Iterations, force evaluations = 329 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5958 | 6.5958 | 6.5958 | 0.0 | 98.18 Neigh | 0.025109 | 0.025109 | 0.025109 | 0.0 | 0.37 Comm | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03978 | | | 0.59 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361555 ave 361555 max 361555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361555 Ave neighs/atom = 182.604 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) = 9.807 | 9.807 | 9.807 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329 0 -6737.0444 0 -6737.0444 -3711.5894 33100.929 1329 0 -6737.214 0 -6737.214 -583.3578 32970.492 Loop time of 19.0954 on 1 procs for 1000 steps with 1980 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6737.0443795 -6737.21396359 -6737.21396359 Force two-norm initial, final = 104.521 0.00121349 Force max component initial, final = 88.4554 0.000700103 Final line search alpha, max atom move = 0.117151 8.2018e-05 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.389 | 18.389 | 18.389 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5615 | | | 2.94 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358684 ave 358684 max 358684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358684 Ave neighs/atom = 181.154 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 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) = 9.32 | 9.32 | 9.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6737.214 0 -6737.214 -583.3578 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: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367772 ave 367772 max 367772 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 = 367772 Ave neighs/atom = 185.743 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) = 9.32 | 9.32 | 9.32 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6737.214 63.93416 127.93078 4.031043 -583.3578 0.013279368 -1750.0528 -0.033901305 -6737.214 2.4227108 847.85157 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: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367772 ave 367772 max 367772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428504 ave 428504 max 428504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428504 Ave neighs/atom = 216.416 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6737.21396358962 variable num_atoms equal "count(all)" print "${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 2.42271083617611 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: 0:00:26