LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 71.77055746497706 -71.77458850108579 71.77458850108579 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -71.7746 0) to (71.7706 71.7746 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.77458850108579 INF INF units box lattice fcc 4.03103610873 orient x 14 -11 0 orient y 11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66014 5.66014 4.03104 create_atoms 1 region upper Created 1270 atoms group upper type 1 1270 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.012022216644183 0 0.3333333333333333 region lower block INF INF -71.77458850108579 0.0 INF INF units box lattice fcc 4.03103610873 orient x 14 11 0 orient y -11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66014 5.66014 4.03104 create_atoms 2 region lower Created 1270 atoms group lower type 2 1270 atoms in group lower displace_atoms lower move -8.012022216644183 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 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 26 atoms, new total = 2514 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 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) = 9.497 | 9.497 | 9.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8394.6124 0 -8394.6124 1752.1098 265 0 -8431.0598 0 -8431.0598 -4542.9809 Loop time of 5.02069 on 1 procs for 265 steps with 2514 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8394.61241555 -8431.05982308 -8431.05982308 Force two-norm initial, final = 34.2095 3.01509e-05 Force max component initial, final = 5.50558 8.07676e-06 Final line search alpha, max atom move = 1 8.07676e-06 Iterations, force evaluations = 265 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9477 | 4.9477 | 4.9477 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046689 | 0.046689 | 0.046689 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02635 | | | 0.52 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14336 ave 14336 max 14336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280468 ave 280468 max 280468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280468 Ave neighs/atom = 111.562 Neighbor list builds = 0 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) = 9.498 | 9.498 | 9.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -8431.0598 0 -8431.0598 -4542.9809 41530.171 1265 0 -8431.3243 0 -8431.3243 -1091.504 41334.848 Loop time of 14.3238 on 1 procs for 1000 steps with 2514 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8431.05982308 -8431.32427909 -8431.32427916 Force two-norm initial, final = 148.277 0.048758 Force max component initial, final = 121.228 0.0473621 Final line search alpha, max atom move = 0.378087 0.017907 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.593 | 13.593 | 13.593 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 1.14 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.567 | | | 3.96 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14361 ave 14361 max 14361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280320 ave 280320 max 280320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280320 Ave neighs/atom = 111.504 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 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) = 9.011 | 9.011 | 9.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.3243 0 -8431.3243 -1091.504 Loop time of 0 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280597 ave 280597 max 280597 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 = 280597 Ave neighs/atom = 111.614 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) = 9.011 | 9.011 | 9.011 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8431.3243 71.519913 143.54918 4.0261381 -1091.504 -1.8293885 -3272.5444 -0.13818671 -8431.3243 2.5251497 688.0577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280597 ave 280597 max 280597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331796 ave 331796 max 331796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331796 Ave neighs/atom = 131.979 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_076.3145/energy.out -8431.3242791554 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_076.3145/numatoms.out 2514 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_076.3145/mindistance.out 2.52514973706662 write_dump all cfg output/dump_076.3145/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_076.3145/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:19