LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 37.295452187831096 -74.59494963542102 74.59494963542102 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -74.5949 0) to (37.2955 74.5949 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.59494963542102 INF INF units box lattice fcc 4.04525975883 orient x 7 -6 0 orient y 6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70401 5.70401 4.04526 create_atoms 1 region upper Created 682 atoms group upper type 1 682 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.148795005781799 0 0.3333333333333333 region lower block INF INF -74.59494963542102 0.0 INF INF units box lattice fcc 4.04525975883 orient x 7 6 0 orient y -6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70401 5.70401 4.04526 create_atoms 2 region lower Created 682 atoms group lower type 2 682 atoms in group lower displace_atoms lower move -4.148795005781799 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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 12 atoms, new total = 1352 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4586.0584 0 -4586.0584 2400.1849 227 0 -4605.3651 0 -4605.3651 -2144.3964 Loop time of 2.32104 on 1 procs for 227 steps with 1352 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4586.05838936 -4605.36512304 -4605.36512304 Force two-norm initial, final = 24.1326 2.90574e-06 Force max component initial, final = 5.4204 5.68605e-07 Final line search alpha, max atom move = 1 5.68605e-07 Iterations, force evaluations = 227 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2915 | 2.2915 | 2.2915 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0129 | | | 0.56 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160589 ave 160589 max 160589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160589 Ave neighs/atom = 118.779 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -4605.3651 0 -4605.3651 -2144.3964 22508.249 1227 0 -4605.412 0 -4605.412 -499.45847 22461.957 Loop time of 12.2971 on 1 procs for 1000 steps with 1352 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4605.36512304 -4605.4120339 -4605.4120339 Force two-norm initial, final = 39.6491 0.00503805 Force max component initial, final = 37.4352 0.00480064 Final line search alpha, max atom move = 0.290276 0.00139351 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.901 | 11.901 | 11.901 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07821 | 0.07821 | 0.07821 | 0.0 | 0.64 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3176 | | | 2.58 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162564 ave 162564 max 162564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162564 Ave neighs/atom = 120.24 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4605.412 0 -4605.412 -499.45847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162664 ave 162664 max 162664 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 = 162664 Ave neighs/atom = 120.314 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) = 5.189 | 5.189 | 5.189 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4605.412 37.319483 149.1899 4.0343405 -499.45847 0.052313241 -1498.7692 0.34149762 -4605.412 2.5559112 177.19739 Loop time of 0 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162664 ave 162664 max 162664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191840 ave 191840 max 191840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191840 Ave neighs/atom = 141.893 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.2026/energy.out -4605.41203390094 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.2026/numatoms.out 1352 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.2026/mindistance.out 2.55591124495311 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: 0:00:14