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 9.013670758876513 -45.072384830491295 45.072384830491295 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -45.0724 0) to (9.01367 45.0724 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.072384830491295 INF INF units box lattice fcc 4.03103610873 orient x 2 -1 0 orient y 1 2 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.4082 5.4082 4.03104 create_atoms 1 region upper Created 102 atoms group upper type 1 102 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.0062305898749053 0 0.3333333333333333 region lower block INF INF -45.072384830491295 0.0 INF INF units box lattice fcc 4.03103610873 orient x 2 1 0 orient y -1 2 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.4082 5.4082 4.03104 create_atoms 2 region lower Created 102 atoms group lower type 2 102 atoms in group lower displace_atoms lower move -1.0062305898749053 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 = 3 24 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 8 atoms, new total = 196 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 = 3 24 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) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.85092 0 -652.85092 -862.47188 212 0 -656.17666 0 -656.17666 -8319.5827 Loop time of 0.427339 on 1 procs for 212 steps with 196 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -652.850924171 -656.176659415 -656.176659415 Force two-norm initial, final = 9.09578 6.26411e-06 Force max component initial, final = 3.66183 1.26788e-06 Final line search alpha, max atom move = 1 1.26788e-06 Iterations, force evaluations = 212 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42023 | 0.42023 | 0.42023 | 0.0 | 98.34 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.16 Comm | 0.00439 | 0.00439 | 0.00439 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002032 | | | 0.48 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22688 ave 22688 max 22688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22688 Ave neighs/atom = 115.755 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) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -656.17666 0 -656.17666 -8319.5827 3275.359 1212 0 -656.25706 0 -656.25706 -1255.796 3242.9942 Loop time of 1.16946 on 1 procs for 1000 steps with 196 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -656.176659415 -656.257055155 -656.257055155 Force two-norm initial, final = 22.9558 4.37349e-05 Force max component initial, final = 16.6305 2.53882e-05 Final line search alpha, max atom move = 1 2.53882e-05 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 1.73 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08078 | | | 6.91 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22949 ave 22949 max 22949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22949 Ave neighs/atom = 117.087 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 = 3 24 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.25706 0 -656.25706 -1255.796 Loop time of 0 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2809 ave 2809 max 2809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22973 ave 22973 max 22973 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 = 22973 Ave neighs/atom = 117.209 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) = 4.491 | 4.491 | 4.491 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -656.25706 8.9700921 90.14477 4.0105943 -1255.796 -0.012482226 -3767.3667 -0.0086777413 -656.25706 2.6098675 193.3952 Loop time of 0 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2809 ave 2809 max 2809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22973 ave 22973 max 22973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25568 ave 25568 max 25568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25568 Ave neighs/atom = 130.449 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_053.1301/energy.out -656.257055154967 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_053.1301/numatoms.out 196 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_053.1301/mindistance.out 2.60986746674579 write_dump all cfg output/dump_053.1301/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_053.1301/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01