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 48.93347901111602 -48.93752877465396 48.93752877465396 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -48.9375 0) to (48.9335 48.9375 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.93752877465396 INF INF units box lattice fcc 4.04976353794 orient x 11 -5 0 orient y 5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36257 5.36257 4.04976 create_atoms 1 region upper Created 586 atoms group upper type 1 586 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.437370688117558 0 0.3333333333333333 region lower block INF INF -48.93752877465396 0.0 INF INF units box lattice fcc 4.04976353794 orient x 11 5 0 orient y -5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36257 5.36257 4.04976 create_atoms 2 region lower Created 586 atoms group lower type 2 586 atoms in group lower displace_atoms lower move -5.437370688117558 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 = 12 23 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 22 atoms, new total = 1150 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 = 12 23 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3790.2509 0 -3790.2509 224.1916 83 0 -3803.8244 0 -3803.8244 -6598.4494 Loop time of 1.42285 on 1 procs for 83 steps with 1150 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3790.25087486 -3803.82438359 -3803.82438359 Force two-norm initial, final = 20.3782 0.0504628 Force max component initial, final = 4.63652 0.00983079 Final line search alpha, max atom move = 3.8147e-06 3.75015e-08 Iterations, force evaluations = 83 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3808 | 1.3808 | 1.3808 | 0.0 | 97.05 Neigh | 0.016565 | 0.016565 | 0.016565 | 0.0 | 1.16 Comm | 0.0052104 | 0.0052104 | 0.0052104 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02026 | | | 1.42 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165386 ave 165386 max 165386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165386 Ave neighs/atom = 143.814 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3803.8244 0 -3803.8244 -6598.4494 19395.804 118 0 -3804.1228 0 -3804.1228 -793.55834 19244.753 Loop time of 0.773778 on 1 procs for 35 steps with 1150 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3803.82438359 -3804.12281729 -3804.12281729 Force two-norm initial, final = 107.116 0.118379 Force max component initial, final = 76.5858 0.0568827 Final line search alpha, max atom move = 6.18002e-07 3.51537e-08 Iterations, force evaluations = 35 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74479 | 0.74479 | 0.74479 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02649 | | | 3.42 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166495 ave 166495 max 166495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166495 Ave neighs/atom = 144.778 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 = 12 23 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3804.1228 0 -3804.1228 -793.55834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167139 ave 167139 max 167139 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 = 167139 Ave neighs/atom = 145.338 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) = 5.125 | 5.125 | 5.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3804.1228 48.781145 97.875058 4.0307727 -793.55834 2.5937208 -2378.5553 -4.7134303 -3804.1228 2.5561053 778.77785 Loop time of 0 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167139 ave 167139 max 167139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196584 ave 196584 max 196584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196584 Ave neighs/atom = 170.943 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_048.8879/energy.out -3804.12281728496 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_048.8879/numatoms.out 1150 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_048.8879/mindistance.out 2.55610530667405 write_dump all cfg output/dump_048.8879/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_048.8879/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02