LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 21.78444842601823 -43.57294212255393 43.57294212255393 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -43.5729 0) to (21.7844 43.5729 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 43.57294212255393 INF INF units box lattice fcc 4.04527051747 orient x 5 -2 0 orient y 2 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.25832 5.25832 4.04527 create_atoms 1 region upper Created 233 atoms group upper type 1 233 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.4233241632105265 0 0.3333333333333333 region lower block INF INF -43.57294212255393 0.0 INF INF units box lattice fcc 4.04527051747 orient x 5 2 0 orient y -2 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.25832 5.25832 4.04527 create_atoms 2 region lower Created 233 atoms group lower type 2 233 atoms in group lower displace_atoms lower move -2.4233241632105265 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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 8 atoms, new total = 458 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1546.7179 0 -1546.7179 2689.5433 262 0 -1555.2145 0 -1555.2145 -3014.7731 Loop time of 0.963894 on 1 procs for 262 steps with 458 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1546.71785736 -1555.21449912 -1555.21449912 Force two-norm initial, final = 19.2422 3.13539e-06 Force max component initial, final = 5.79275 7.74399e-07 Final line search alpha, max atom move = 1 7.74399e-07 Iterations, force evaluations = 262 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94597 | 0.94597 | 0.94597 | 0.0 | 98.14 Neigh | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.18 Comm | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005896 | | | 0.61 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5818 ave 5818 max 5818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85497 ave 85497 max 85497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85497 Ave neighs/atom = 186.675 Neighbor list builds = 1 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -1555.2145 0 -1555.2145 -3014.7731 7679.6428 1262 0 -1555.267 0 -1555.267 362.06537 7643.384 Loop time of 3.77531 on 1 procs for 1000 steps with 458 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 = -1555.21449912 -1555.26697424 -1555.26699221 Force two-norm initial, final = 23.228 0.171753 Force max component initial, final = 18.8449 0.143737 Final line search alpha, max atom move = 0.00731894 0.001052 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6039 | 3.6039 | 3.6039 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036021 | 0.036021 | 0.036021 | 0.0 | 0.95 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1354 | | | 3.59 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84854 ave 84854 max 84854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84854 Ave neighs/atom = 185.271 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 19 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1555.267 0 -1555.267 362.06537 Loop time of 0 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87815 ave 87815 max 87815 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 = 87815 Ave neighs/atom = 191.736 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) = 4.593 | 4.593 | 4.593 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1555.267 21.749887 87.145884 4.0325689 362.06537 -10.995743 1067.1569 30.034962 -1555.267 2.4023079 402.49667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87815 ave 87815 max 87815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99772 ave 99772 max 99772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99772 Ave neighs/atom = 217.843 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_043.6028/energy.out -1555.26699221392 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_043.6028/numatoms.out 458 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_043.6028/mindistance.out 2.40230792431306 write_dump all cfg output/dump_043.6028/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_043.6028/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04