LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999995232 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 61.28762037767798 -61.291670377630304 61.291670377630304 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -61.2917 0) to (61.2876 61.2917 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.291670377630304 INF INF units box lattice fcc 4.04999995232 orient x 15 -2 0 orient y 2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.54974 4.54974 4.05 create_atoms 1 region upper Created 918 atoms group upper type 1 918 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.8097356776897 0 0.3333333333333333 region lower block INF INF -61.291670377630304 0.0 INF INF units box lattice fcc 4.04999995232 orient x 15 2 0 orient y -2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.54974 4.54974 4.05 create_atoms 2 region lower Created 918 atoms group lower type 2 918 atoms in group lower displace_atoms lower move -6.8097356776897 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499997616 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 = 1810 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6058.4439 0 -6058.4439 -2146.4962 292 0 -6066.715 0 -6066.715 -5235.2291 Loop time of 3.5123 on 1 procs for 292 steps with 1810 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6058.44394673 -6066.71497395 -6066.71497395 Force two-norm initial, final = 8.14341 7.63268e-06 Force max component initial, final = 1.75328 1.05621e-06 Final line search alpha, max atom move = 1 1.05621e-06 Iterations, force evaluations = 292 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4677 | 3.4677 | 3.4677 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01894 | | | 0.54 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11415 ave 11415 max 11415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265207 ave 265207 max 265207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265207 Ave neighs/atom = 146.523 Neighbor list builds = 0 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -6066.715 0 -6066.715 -5235.2291 30427.007 1292 0 -6066.9247 0 -6066.9247 -1341.7392 30275.1 Loop time of 12.3999 on 1 procs for 1000 steps with 1810 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6066.71497395 -6066.92468251 -6066.92468253 Force two-norm initial, final = 117.856 0.0251568 Force max component initial, final = 85.8977 0.0240992 Final line search alpha, max atom move = 0.281333 0.00677989 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074681 | 0.074681 | 0.074681 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3254 | | | 2.62 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11543 ave 11543 max 11543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265338 ave 265338 max 265338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265338 Ave neighs/atom = 146.596 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6066.9247 0 -6066.9247 -1341.7392 Loop time of 0 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265547 ave 265547 max 265547 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 = 265547 Ave neighs/atom = 146.711 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) = 5.676 | 5.676 | 5.676 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6066.9247 61.150526 122.58334 4.0388147 -1341.7392 0.0026509307 -4023.9484 -1.2718203 -6066.9247 2.5222015 726.86422 Loop time of 0 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265547 ave 265547 max 265547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 173.627 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_015.1893/energy.out -6066.92468252923 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_015.1893/numatoms.out 1810 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_015.1893/mindistance.out 2.52220145062768 write_dump all cfg output/dump_015.1893/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_015.1893/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16