LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 44.73371192211735 -44.73776192209947 44.73776192209947 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -44.7378 0) to (44.7337 44.7378 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 44.73776192209947 INF INF units box lattice fcc 4.04999998212 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 -44.73776192209947 0.0 INF INF units box lattice fcc 4.04999998212 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_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 -3208.2756 0 -3208.2756 -661.05296 161 0 -3222.1256 0 -3222.1256 -8109.293 Loop time of 0.821584 on 1 procs for 161 steps with 962 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3208.27557183 -3222.12556401 -3222.12556401 Force two-norm initial, final = 12.6031 2.84648e-05 Force max component initial, final = 3.61005 5.44404e-06 Final line search alpha, max atom move = 1 5.44404e-06 Iterations, force evaluations = 161 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8038 | 0.8038 | 0.8038 | 0.0 | 97.84 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.44 Comm | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006368 | | | 0.78 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 161 0 -3222.1256 0 -3222.1256 -8109.293 16210.418 1161 0 -3222.3915 0 -3222.3915 -2138.3614 16086.452 Loop time of 5.3989 on 1 procs for 1000 steps with 962 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 = -3222.12556401 -3222.39154254 -3222.39154255 Force two-norm initial, final = 95.4952 0.00251375 Force max component initial, final = 73.7698 0.00185455 Final line search alpha, max atom move = 1 0.00185455 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1474 | 5.1474 | 5.1474 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.83 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2068 | | | 3.83 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 -3222.3915 0 -3222.3915 -2138.3614 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: 113843 ave 113843 max 113843 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 = 113843 Ave neighs/atom = 118.34 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 -3222.3915 44.613753 89.475524 4.0298349 -2138.3614 -0.061405372 -6414.8391 -0.18378992 -3222.3915 2.5762508 395.53334 Loop time of 0 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 | | 0 | | | 0.00 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: 113843 ave 113843 max 113843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134220 ave 134220 max 134220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134220 Ave neighs/atom = 139.522 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_010.3889/energy.out -3222.39154254804 variable num_atoms equal "count(all)" print "${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 2.57625077471332 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: 0:00:06