LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 80.3841810163418 -80.38823071287666 80.38823071287666 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -80.3882 0) to (80.3842 80.3882 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.38823071287666 INF INF units box lattice fcc 4.04969653487 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71258 5.71258 4.0497 create_atoms 1 region upper Created 1577 atoms group upper type 1 1577 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.932244958575643 0 0.3333333333333333 region lower block INF INF -80.38823071287666 0.0 INF INF units box lattice fcc 4.04969653487 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71258 5.71258 4.0497 create_atoms 2 region lower Created 1577 atoms group lower type 2 1577 atoms in group lower displace_atoms lower move -8.932244958575643 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 22 43 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 35 atoms, new total = 3119 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 22 43 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10466.292 0 -10466.292 -927.99829 564 0 -10495.668 0 -10495.668 -6606.0928 Loop time of 7.43625 on 1 procs for 564 steps with 3119 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10466.2923387 -10495.6683535 -10495.6683535 Force two-norm initial, final = 32.5738 1.5561e-05 Force max component initial, final = 9.36888 4.11223e-06 Final line search alpha, max atom move = 1 4.11223e-06 Iterations, force evaluations = 564 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2535 | 7.2535 | 7.2535 | 0.0 | 97.54 Neigh | 0.047802 | 0.047802 | 0.047802 | 0.0 | 0.64 Comm | 0.072066 | 0.072066 | 0.072066 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06286 | | | 0.85 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17166 ave 17166 max 17166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299850 ave 299850 max 299850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299850 Ave neighs/atom = 96.1366 Neighbor list builds = 5 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 564 0 -10495.668 0 -10495.668 -6606.0928 52337.809 954 0 -10496.259 0 -10496.259 -1578.4402 52010.859 Loop time of 5.10606 on 1 procs for 390 steps with 3119 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10495.6683535 -10496.2590151 -10496.2590151 Force two-norm initial, final = 257.589 0.028951 Force max component initial, final = 196.491 0.0252626 Final line search alpha, max atom move = 0.0336085 0.000849037 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8633 | 4.8633 | 4.8633 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1991 | | | 3.90 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17181 ave 17181 max 17181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302129 ave 302129 max 302129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302129 Ave neighs/atom = 96.8673 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 22 43 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) = 9.52 | 9.52 | 9.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10496.259 0 -10496.259 -1578.4402 Loop time of 0 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318234 ave 318234 max 318234 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 = 318234 Ave neighs/atom = 102.031 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) = 9.52 | 9.52 | 9.52 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10496.259 80.240649 160.77646 4.0315971 -1578.4402 0.77681595 -4736.4511 0.35366644 -10496.259 2.6165386 424.77705 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318234 ave 318234 max 318234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377054 ave 377054 max 377054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377054 Ave neighs/atom = 120.889 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10496.2590150727 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.8288/numatoms.out 3119 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.8288/mindistance.out 2.6165386380323 write_dump all cfg output/dump_081.8288/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_081.8288/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12