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 62.87290724228086 -62.87695724226298 62.87695724226298 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -62.877 0) to (62.8729 62.877 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 62.87695724226298 INF INF units box lattice fcc 4.04999998212 orient x 15 -4 0 orient y 4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95679 4.95679 4.05 create_atoms 1 region upper Created 965 atoms group upper type 1 965 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.985878613317011 0 0.3333333333333333 region lower block INF INF -62.87695724226298 0.0 INF INF units box lattice fcc 4.04999998212 orient x 15 4 0 orient y -4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95679 4.95679 4.05 create_atoms 2 region lower Created 965 atoms group lower type 2 965 atoms in group lower displace_atoms lower move -6.985878613317011 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 = 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 26 atoms, new total = 1904 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 = 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6362.4782 0 -6362.4782 -1613.0726 253 0 -6379.2555 0 -6379.2555 -6342.3047 Loop time of 2.30797 on 1 procs for 253 steps with 1904 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6362.47816641 -6379.25549636 -6379.25549636 Force two-norm initial, final = 14.157 2.40948e-05 Force max component initial, final = 2.73858 6.17294e-06 Final line search alpha, max atom move = 1 6.17294e-06 Iterations, force evaluations = 253 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2629 | 2.2629 | 2.2629 | 0.0 | 98.05 Neigh | 0.007374 | 0.007374 | 0.007374 | 0.0 | 0.32 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01713 | | | 0.74 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11688 ave 11688 max 11688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222765 ave 222765 max 222765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222765 Ave neighs/atom = 116.998 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -6379.2555 0 -6379.2555 -6342.3047 32021.382 1253 0 -6379.6004 0 -6379.6004 -1470.1144 31821.458 Loop time of 9.67171 on 1 procs for 1000 steps with 1904 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6379.25549636 -6379.6003775 -6379.6003775 Force two-norm initial, final = 153.782 0.0132959 Force max component initial, final = 115.325 0.0124589 Final line search alpha, max atom move = 0.104021 0.00129598 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2683 | 9.2683 | 9.2683 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07369 | 0.07369 | 0.07369 | 0.0 | 0.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3297 | | | 3.41 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11701 ave 11701 max 11701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223275 ave 223275 max 223275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223275 Ave neighs/atom = 117.266 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 = 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6379.6004 0 -6379.6004 -1470.1144 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223321 ave 223321 max 223321 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 = 223321 Ave neighs/atom = 117.29 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) = 5.69 | 5.69 | 5.69 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6379.6004 62.718912 125.75391 4.0345959 -1470.1144 -0.62575459 -4409.779 0.061513964 -6379.6004 2.4987839 1068.4587 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1904 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 | | 1.192e-06 | | |100.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223321 ave 223321 max 223321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265184 ave 265184 max 265184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265184 Ave neighs/atom = 139.277 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_029.8628/energy.out -6379.60037750665 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_029.8628/numatoms.out 1904 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_029.8628/mindistance.out 2.49878388214828 write_dump all cfg output/dump_029.8628/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_029.8628/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12