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 68.96384695705457 -68.96789665358943 68.96789665358943 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -68.9679 0) to (68.9638 68.9679 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.96789665358943 INF INF units box lattice fcc 4.04969653487 orient x 13 -11 0 orient y 11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70735 5.70735 4.0497 create_atoms 1 region upper Created 1162 atoms group upper type 1 1162 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.663223864666881 0 0.3333333333333333 region lower block INF INF -68.96789665358943 0.0 INF INF units box lattice fcc 4.04969653487 orient x 13 11 0 orient y -11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70735 5.70735 4.0497 create_atoms 2 region lower Created 1162 atoms group lower type 2 1162 atoms in group lower displace_atoms lower move -7.663223864666881 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 = 19 37 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 32 atoms, new total = 2292 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 = 19 37 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7688.2163 0 -7688.2163 -1203.3169 416 0 -7710.778 0 -7710.778 -7250.2499 Loop time of 4.05067 on 1 procs for 416 steps with 2292 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7688.21626414 -7710.77796944 -7710.77796944 Force two-norm initial, final = 24.5161 8.71906e-06 Force max component initial, final = 6.54805 2.18396e-06 Final line search alpha, max atom move = 1 2.18396e-06 Iterations, force evaluations = 416 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9454 | 3.9454 | 3.9454 | 0.0 | 97.40 Neigh | 0.027639 | 0.027639 | 0.027639 | 0.0 | 0.68 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03567 | | | 0.88 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13223 ave 13223 max 13223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220048 ave 220048 max 220048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220048 Ave neighs/atom = 96.007 Neighbor list builds = 4 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 416 0 -7710.778 0 -7710.778 -7250.2499 38523.074 1416 0 -7711.3292 0 -7711.3292 -1664.0733 38252.163 Loop time of 10.1767 on 1 procs for 1000 steps with 2292 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 = -7710.77796944 -7711.32920991 -7711.32920994 Force two-norm initial, final = 210.754 0.0164061 Force max component initial, final = 160.026 0.0158753 Final line search alpha, max atom move = 0.173216 0.00274985 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6547 | 9.6547 | 9.6547 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0902 | 0.0902 | 0.0902 | 0.0 | 0.89 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4318 | | | 4.24 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13238 ave 13238 max 13238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220497 ave 220497 max 220497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220497 Ave neighs/atom = 96.2029 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 = 19 37 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) = 5.75 | 5.75 | 5.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7711.3292 0 -7711.3292 -1664.0733 Loop time of 0 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231943 ave 231943 max 231943 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 = 231943 Ave neighs/atom = 101.197 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) = 5.75 | 5.75 | 5.75 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7711.3292 68.822286 137.93579 4.0294885 -1664.0733 0.66356502 -4993.0433 0.15991645 -7711.3292 2.6134431 412.28568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231943 ave 231943 max 231943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274636 ave 274636 max 274636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274636 Ave neighs/atom = 119.824 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_080.4727/energy.out -7711.32920993734 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_080.4727/numatoms.out 2292 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_080.4727/mindistance.out 2.61344312917683 write_dump all cfg output/dump_080.4727/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_080.4727/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14