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 48.76858145865246 -48.77263146890148 48.77263146890148 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -48.7726 0) to (48.7686 48.7726 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.77263146890148 INF INF units box lattice fcc 4.05001024902 orient x 9 -8 0 orient y 8 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.7177 5.7177 4.05001 create_atoms 1 region upper Created 582 atoms group upper type 1 582 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.418717560456534 0 0.3333333333333333 region lower block INF INF -48.77263146890148 0.0 INF INF units box lattice fcc 4.05001024902 orient x 9 8 0 orient y -8 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.7177 5.7177 4.05001 create_atoms 2 region lower Created 582 atoms group lower type 2 582 atoms in group lower displace_atoms lower move -5.418717560456534 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 = 13 26 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 20 atoms, new total = 1144 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 = 13 26 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) = 4.959 | 4.959 | 4.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3846.8277 0 -3846.8277 1939.2265 220 0 -3868.3421 0 -3868.3421 -7096.2723 Loop time of 1.31019 on 1 procs for 220 steps with 1144 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3846.8277041 -3868.34214257 -3868.34214257 Force two-norm initial, final = 25.0242 1.67615e-05 Force max component initial, final = 5.17689 3.49577e-06 Final line search alpha, max atom move = 1 3.49577e-06 Iterations, force evaluations = 220 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 97.07 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 1.47 Comm | 0.010047 | 0.010047 | 0.010047 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009037 | | | 0.69 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101289 ave 101289 max 101289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101289 Ave neighs/atom = 88.5393 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) = 4.959 | 4.959 | 4.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -3868.3421 0 -3868.3421 -7096.2723 19266.482 1220 0 -3868.5716 0 -3868.5716 -2123.2943 19139.863 Loop time of 4.71161 on 1 procs for 1000 steps with 1144 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3868.34214257 -3868.57161915 -3868.57161915 Force two-norm initial, final = 90.6497 0.00120955 Force max component initial, final = 70.5252 0.000846821 Final line search alpha, max atom move = 0.621672 0.000526445 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4668 | 4.4668 | 4.4668 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.93 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2009 | | | 4.26 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100691 ave 100691 max 100691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100691 Ave neighs/atom = 88.0166 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 = 13 26 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.5716 0 -3868.5716 -2123.2943 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108693 ave 108693 max 108693 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 = 108693 Ave neighs/atom = 95.0114 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) = 5.097 | 5.097 | 5.097 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3868.5716 48.744433 97.545263 4.0253867 -2123.2943 -0.070851355 -6369.7878 -0.024180698 -3868.5716 2.539332 411.8094 Loop time of 0 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108693 ave 108693 max 108693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128956 ave 128956 max 128956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128956 Ave neighs/atom = 112.724 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.2671/energy.out -3868.57161915353 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.2671/numatoms.out 1144 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.2671/mindistance.out 2.53933195644161 write_dump all cfg output/dump_083.2671/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_083.2671/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06