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 71.56814126500183 -71.5721865355193 71.5721865355193 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -71.5722 0) to (71.5681 71.5722 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.5721865355193 INF INF units box lattice fcc 4.04527051747 orient x 13 -12 0 orient y 12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71631 5.71631 4.04527 create_atoms 1 region upper Created 1254 atoms group upper type 1 1254 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.96131270582936 0 0.3333333333333333 region lower block INF INF -71.5721865355193 0.0 INF INF units box lattice fcc 4.04527051747 orient x 13 12 0 orient y -12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71631 5.71631 4.04527 create_atoms 2 region lower Created 1254 atoms group lower type 2 1254 atoms in group lower displace_atoms lower move -7.96131270582936 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 = 16 31 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 32 atoms, new total = 2476 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 = 16 31 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8406.5561 0 -8406.5561 -1184.6287 494 0 -8431.2764 0 -8431.2764 -5921.8389 Loop time of 10.428 on 1 procs for 494 steps with 2476 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 = -8406.55605457 -8431.27639506 -8431.27639506 Force two-norm initial, final = 18.9593 6.94411e-11 Force max component initial, final = 3.3702 8.88956e-12 Final line search alpha, max atom move = 1 8.88956e-12 Iterations, force evaluations = 494 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.67 Neigh | 0.011868 | 0.011868 | 0.011868 | 0.0 | 0.11 Comm | 0.078846 | 0.078846 | 0.078846 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04831 | | | 0.46 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18522 ave 18522 max 18522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 444311 ave 444311 max 444311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444311 Ave neighs/atom = 179.447 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 494 0 -8431.2764 0 -8431.2764 -5921.8389 41442.084 1494 0 -8431.5843 0 -8431.5843 -2040.3999 41238.55 Loop time of 21.7839 on 1 procs for 1000 steps with 2476 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 = -8431.27639506 -8431.58434067 -8431.58434067 Force two-norm initial, final = 161.806 0.00467493 Force max component initial, final = 131.922 0.00392234 Final line search alpha, max atom move = 0.772255 0.00302905 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5575 | | | 2.56 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18561 ave 18561 max 18561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 444315 ave 444315 max 444315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444315 Ave neighs/atom = 179.449 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 = 16 31 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) = 9.848 | 9.848 | 9.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.5843 0 -8431.5843 -2040.3999 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449267 ave 449267 max 449267 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 = 449267 Ave neighs/atom = 181.449 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) = 9.848 | 9.848 | 9.848 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8431.5843 71.493376 143.14437 4.0296127 -2040.3999 -0.036918476 -6121.011 -0.15179858 -8431.5843 2.5718944 253.91874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18624 ave 18624 max 18624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449267 ave 449267 max 449267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526228 ave 526228 max 526228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526228 Ave neighs/atom = 212.532 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.4188/energy.out -8431.58434067316 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.4188/numatoms.out 2476 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.4188/mindistance.out 2.57189436672924 write_dump all cfg output/dump_085.4188/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_085.4188/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:32