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 55.082739328643015 -55.08678909218096 55.08678909218096 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -55.0868 0) to (55.0827 55.0868 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 55.08678909218096 INF INF units box lattice fcc 4.04976353794 orient x 11 -8 0 orient y 8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65715 5.65715 4.04976 create_atoms 1 region upper Created 742 atoms group upper type 1 742 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.1206617289309495 0 0.3333333333333333 region lower block INF INF -55.08678909218096 0.0 INF INF units box lattice fcc 4.04976353794 orient x 11 8 0 orient y -8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65715 5.65715 4.04976 create_atoms 2 region lower Created 742 atoms group lower type 2 742 atoms in group lower displace_atoms lower move -6.1206617289309495 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 = 13 26 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 24 atoms, new total = 1460 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 = 13 26 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) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4810.1936 0 -4810.1936 1546.6863 119 0 -4833.6212 0 -4833.6212 -6965.3612 Loop time of 1.72786 on 1 procs for 119 steps with 1460 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4810.1936166 -4833.62123562 -4833.62123562 Force two-norm initial, final = 28.2296 0.0269788 Force max component initial, final = 7.57092 0.00434849 Final line search alpha, max atom move = 1.52588e-05 6.63527e-08 Iterations, force evaluations = 119 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 98.15 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 0.90 Comm | 0.0093803 | 0.0093803 | 0.0093803 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006992 | | | 0.40 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10033 ave 10033 max 10033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210499 ave 210499 max 210499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210499 Ave neighs/atom = 144.177 Neighbor list builds = 3 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) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -4833.6212 0 -4833.6212 -6965.3612 24576.648 128 0 -4833.9532 0 -4833.9532 -1540.4205 24398.644 Loop time of 0.436183 on 1 procs for 9 steps with 1460 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4833.62123562 -4833.9532187 -4833.9532187 Force two-norm initial, final = 126.518 0.385578 Force max component initial, final = 92.1716 0.326032 Final line search alpha, max atom move = 5.10339e-08 1.66386e-08 Iterations, force evaluations = 9 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42861 | 0.42861 | 0.42861 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006081 | | | 1.39 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10225 ave 10225 max 10225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209810 ave 209810 max 209810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209810 Ave neighs/atom = 143.705 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 = 13 26 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) = 5.6 | 5.6 | 5.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4833.9532 0 -4833.9532 -1540.4205 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10275 ave 10275 max 10275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211443 ave 211443 max 211443 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 = 211443 Ave neighs/atom = 144.824 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) = 5.6 | 5.6 | 5.6 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4833.9532 54.993318 110.17358 4.0269692 -1540.4205 11.445807 -4653.9962 21.288884 -4833.9532 2.6023648 596.15818 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10275 ave 10275 max 10275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211443 ave 211443 max 211443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249232 ave 249232 max 249232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249232 Ave neighs/atom = 170.707 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.0547/energy.out -4833.95321870311 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.0547/numatoms.out 1460 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.0547/mindistance.out 2.60236479508074 write_dump all cfg output/dump_072.0547/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_072.0547/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02