LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 44.73376337251351 -44.73781337715373 44.73781337715373 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -44.7378 0) to (44.7338 44.7378 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 44.73781337715373 INF INF units box lattice fcc 4.05000464022 orient x 11 -1 0 orient y 1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.40004 4.40004 4.05 create_atoms 1 region upper Created 490 atoms group upper type 1 490 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.970412457734268 0 0.3333333333333333 region lower block INF INF -44.73781337715373 0.0 INF INF units box lattice fcc 4.05000464022 orient x 11 1 0 orient y -1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.40004 4.40004 4.05 create_atoms 2 region lower Created 490 atoms group lower type 2 490 atoms in group lower displace_atoms lower move -4.970412457734268 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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 18 atoms, new total = 962 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3208.2759 0 -3208.2759 -661.13617 192 0 -3222.1257 0 -3222.1257 -8109.5317 Loop time of 1.09911 on 1 procs for 192 steps with 962 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3208.27594928 -3222.1257108 -3222.1257108 Force two-norm initial, final = 12.6031 2.22791e-06 Force max component initial, final = 3.61005 4.31956e-07 Final line search alpha, max atom move = 1 4.31956e-07 Iterations, force evaluations = 192 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 98.13 Neigh | 0.0036621 | 0.0036621 | 0.0036621 | 0.0 | 0.33 Comm | 0.0093307 | 0.0093307 | 0.0093307 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007518 | | | 0.68 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113826 ave 113826 max 113826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113826 Ave neighs/atom = 118.322 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -3222.1257 0 -3222.1257 -8109.5317 16210.474 1192 0 -3222.3917 0 -3222.3917 -2138.5976 16086.5 Loop time of 7.59977 on 1 procs for 1000 steps with 962 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3222.1257108 -3222.39170031 -3222.39170038 Force two-norm initial, final = 95.4993 0.0103965 Force max component initial, final = 73.773 0.00547989 Final line search alpha, max atom move = 0.05562 0.000304791 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2833 | 7.2833 | 7.2833 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073298 | 0.073298 | 0.073298 | 0.0 | 0.96 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2431 | | | 3.20 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113773 ave 113773 max 113773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113773 Ave neighs/atom = 118.267 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 22 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3222.3917 0 -3222.3917 -2138.5976 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6868 ave 6868 max 6868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113846 ave 113846 max 113846 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 = 113846 Ave neighs/atom = 118.343 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) = 5.076 | 5.076 | 5.076 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3222.3917 44.613814 89.475627 4.0298367 -2138.5976 -0.39021364 -6415.9457 0.54306569 -3222.3917 2.5761263 395.48633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6868 ave 6868 max 6868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113846 ave 113846 max 113846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134224 ave 134224 max 134224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134224 Ave neighs/atom = 139.526 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_010.3889/energy.out -3222.3917003776 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_010.3889/numatoms.out 962 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_010.3889/mindistance.out 2.57612632562907 write_dump all cfg output/dump_010.3889/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_010.3889/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08