LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 37.33697497956155 -74.67799972266104 74.67799972266104 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -74.678 0) to (37.337 74.678 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.67799972266104 INF INF units box lattice fcc 4.04976353794 orient x 7 -6 0 orient y 6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71036 5.71036 4.04976 create_atoms 1 region upper Created 681 atoms group upper type 1 681 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.148795005781799 0 0.3333333333333333 region lower block INF INF -74.67799972266104 0.0 INF INF units box lattice fcc 4.04976353794 orient x 7 6 0 orient y -6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71036 5.71036 4.04976 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -4.148795005781799 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 35 1 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 11 atoms, new total = 1351 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 35 1 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) = 5.435 | 5.435 | 5.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4458.171 0 -4458.171 2927.1232 77 0 -4477.9206 0 -4477.9206 -3326.0375 Loop time of 1.33165 on 1 procs for 77 steps with 1351 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4458.17101649 -4477.92058157 -4477.92058157 Force two-norm initial, final = 25.9316 0.0136911 Force max component initial, final = 6.09717 0.00315614 Final line search alpha, max atom move = 6.10352e-05 1.92636e-07 Iterations, force evaluations = 77 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056942 | 0.0056942 | 0.0056942 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004562 | | | 0.34 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9664 ave 9664 max 9664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200307 ave 200307 max 200307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200307 Ave neighs/atom = 148.266 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) = 5.435 | 5.435 | 5.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -4477.9206 0 -4477.9206 -3326.0375 22583.511 212 0 -4477.9847 0 -4477.9847 -825.89138 22509.227 Loop time of 2.33024 on 1 procs for 135 steps with 1351 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4477.92058157 -4477.98468511 -4477.98468511 Force two-norm initial, final = 53.691 0.0787787 Force max component initial, final = 38.9809 0.0749338 Final line search alpha, max atom move = 1.19006e-06 8.91756e-08 Iterations, force evaluations = 135 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2722 | 2.2722 | 2.2722 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091848 | 0.0091848 | 0.0091848 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04886 | | | 2.10 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9679 ave 9679 max 9679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198014 ave 198014 max 198014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198014 Ave neighs/atom = 146.568 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 35 1 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4477.9847 0 -4477.9847 -825.89138 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9679 ave 9679 max 9679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198310 ave 198310 max 198310 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 = 198310 Ave neighs/atom = 146.788 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) = 5.573 | 5.573 | 5.573 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4477.9847 37.309068 149.356 4.0394618 -825.89138 -5.3296996 -2471.9353 -0.40914332 -4477.9847 2.5291227 230.01172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9679 ave 9679 max 9679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198310 ave 198310 max 198310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232886 ave 232886 max 232886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232886 Ave neighs/atom = 172.38 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.2026/energy.out -4477.98468510879 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.2026/numatoms.out 1351 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.2026/mindistance.out 2.52912268300792 write_dump all cfg output/dump_081.2026/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_081.2026/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03