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 52.403469413489994 -52.40750044959872 52.40750044959872 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -52.4075 0) to (52.4035 52.4075 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.40750044959872 INF INF units box lattice fcc 4.03103610873 orient x 12 -5 0 orient y 5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.27135 5.27135 4.03104 create_atoms 1 region upper Created 678 atoms group upper type 1 678 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.85 0 0.3333333333333333 region lower block INF INF -52.40750044959872 0.0 INF INF units box lattice fcc 4.03103610873 orient x 12 5 0 orient y -5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.27135 5.27135 4.03104 create_atoms 2 region lower Created 678 atoms group lower type 2 678 atoms in group lower displace_atoms lower move -5.85 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 = 14 28 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 = 1332 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 = 14 28 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4439.0393 0 -4439.0393 846.68502 281 0 -4459.6831 0 -4459.6831 -5656.3699 Loop time of 2.72384 on 1 procs for 281 steps with 1332 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4439.03931287 -4459.68305398 -4459.68305398 Force two-norm initial, final = 25.7368 1.6246e-05 Force max component initial, final = 5.32003 5.00941e-06 Final line search alpha, max atom move = 1 5.00941e-06 Iterations, force evaluations = 281 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6689 | 2.6689 | 2.6689 | 0.0 | 97.98 Neigh | 0.022803 | 0.022803 | 0.022803 | 0.0 | 0.84 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01486 | | | 0.55 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 110.866 Neighbor list builds = 2 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281 0 -4459.6831 0 -4459.6831 -5656.3699 22141.15 1281 0 -4459.9219 0 -4459.9219 -984.24958 21998.458 Loop time of 9.91342 on 1 procs for 1000 steps with 1332 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4459.68305398 -4459.92189646 -4459.92189646 Force two-norm initial, final = 103.291 0.000607365 Force max component initial, final = 78.227 0.000586475 Final line search alpha, max atom move = 1 0.000586475 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3522 | 9.3522 | 9.3522 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 1.54 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4085 | | | 4.12 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8528 ave 8528 max 8528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147582 ave 147582 max 147582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147582 Ave neighs/atom = 110.797 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 = 14 28 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) = 5.142 | 5.142 | 5.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4459.9219 0 -4459.9219 -984.24958 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8533 ave 8533 max 8533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147796 ave 147796 max 147796 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 = 147796 Ave neighs/atom = 110.958 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) = 5.142 | 5.142 | 5.142 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4459.9219 52.201952 104.815 4.0205183 -984.24958 -0.042549482 -2952.6998 -0.0063701954 -4459.9219 2.4974321 1087.2963 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8533 ave 8533 max 8533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147796 ave 147796 max 147796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174096 ave 174096 max 174096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174096 Ave neighs/atom = 130.703 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_045.2397/energy.out -4459.92189645929 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_045.2397/numatoms.out 1332 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_045.2397/mindistance.out 2.49743209688471 write_dump all cfg output/dump_045.2397/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_045.2397/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12