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 67.3267194803432 -67.33076475086067 67.33076475086067 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -67.3308 0) to (67.3267 67.3308 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.33076475086067 INF INF units box lattice fcc 4.04527051747 orient x 14 -9 0 orient y 9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59031 5.59031 4.04527 create_atoms 1 region upper Created 1109 atoms group upper type 1 1109 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.489492639691956 0 0.3333333333333333 region lower block INF INF -67.33076475086067 0.0 INF INF units box lattice fcc 4.04527051747 orient x 14 9 0 orient y -9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59031 5.59031 4.04527 create_atoms 2 region lower Created 1109 atoms group lower type 2 1109 atoms in group lower displace_atoms lower move -7.489492639691956 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 = 15 29 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 26 atoms, new total = 2192 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 = 15 29 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7442.4324 0 -7442.4324 -1215.4613 200 0 -7457.7267 0 -7457.7267 -4341.773 Loop time of 4.45872 on 1 procs for 200 steps with 2192 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7442.43237919 -7457.726668 -7457.726668 Force two-norm initial, final = 16.198 5.4026e-05 Force max component initial, final = 2.95516 8.27645e-06 Final line search alpha, max atom move = 1 8.27645e-06 Iterations, force evaluations = 200 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3822 | 4.3822 | 4.3822 | 0.0 | 98.28 Neigh | 0.031688 | 0.031688 | 0.031688 | 0.0 | 0.71 Comm | 0.027439 | 0.027439 | 0.027439 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01743 | | | 0.39 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17007 ave 17007 max 17007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401108 ave 401108 max 401108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401108 Ave neighs/atom = 182.987 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -7457.7267 0 -7457.7267 -4341.773 36675.713 1200 0 -7457.9634 0 -7457.9634 -839.55282 36513.195 Loop time of 22.8996 on 1 procs for 1000 steps with 2192 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7457.726668 -7457.96339359 -7457.96340174 Force two-norm initial, final = 129.655 0.461047 Force max component initial, final = 108.956 0.457694 Final line search alpha, max atom move = 0.00228992 0.00104808 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.177 | 22.177 | 22.177 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5935 | | | 2.59 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395551 ave 395551 max 395551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395551 Ave neighs/atom = 180.452 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 = 15 29 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) = 9.757 | 9.757 | 9.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7457.9634 0 -7457.9634 -839.55282 Loop time of 0 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405808 ave 405808 max 405808 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 = 405808 Ave neighs/atom = 185.131 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) = 9.757 | 9.757 | 9.757 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7457.9634 67.290225 134.66153 4.0295292 -839.55282 -2.0675003 -2536.5961 20.00518 -7457.9634 2.4567177 1058.8915 Loop time of 0 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17008 ave 17008 max 17008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405808 ave 405808 max 405808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473382 ave 473382 max 473382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473382 Ave neighs/atom = 215.959 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_065.4705/energy.out -7457.96340174575 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_065.4705/numatoms.out 2192 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_065.4705/mindistance.out 2.45671770063734 write_dump all cfg output/dump_065.4705/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_065.4705/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:27