LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 49.23272347023077 -49.236756772090864 49.236756772090864 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -49.2368 0) to (49.2327 49.2368 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 49.236756772090864 INF INF units box lattice fcc 4.03330186009 orient x 10 -7 0 orient y 7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61716 5.61716 4.0333 create_atoms 1 region upper Created 597 atoms group upper type 1 597 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.492950027080166 0 0.3333333333333333 region lower block INF INF -49.236756772090864 0.0 INF INF units box lattice fcc 4.03330186009 orient x 10 7 0 orient y -7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61716 5.61716 4.0333 create_atoms 2 region lower Created 597 atoms group lower type 2 597 atoms in group lower displace_atoms lower move -5.492950027080166 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 24 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 22 atoms, new total = 1172 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 24 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3922.8287 0 -3922.8287 -809.40291 386 0 -3934.9451 0 -3934.9451 -6791.3157 Loop time of 3.83957 on 1 procs for 386 steps with 1172 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3922.82865071 -3934.94513212 -3934.94513212 Force two-norm initial, final = 17.3489 6.71472e-08 Force max component initial, final = 3.39 2.35985e-08 Final line search alpha, max atom move = 1 2.35985e-08 Iterations, force evaluations = 386 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7933 | 3.7933 | 3.7933 | 0.0 | 98.79 Neigh | 0.0031209 | 0.0031209 | 0.0031209 | 0.0 | 0.08 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01933 | | | 0.50 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140344 ave 140344 max 140344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140344 Ave neighs/atom = 119.747 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -3934.9451 0 -3934.9451 -6791.3157 19553.928 1386 0 -3935.1929 0 -3935.1929 -1738.1097 19425.234 Loop time of 11.3586 on 1 procs for 1000 steps with 1172 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3934.94513212 -3935.19294075 -3935.19294091 Force two-norm initial, final = 99.5987 0.0369952 Force max component initial, final = 80.1465 0.0363493 Final line search alpha, max atom move = 0.0619261 0.00225097 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055536 | 0.055536 | 0.055536 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3819 | | | 3.36 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139846 ave 139846 max 139846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139846 Ave neighs/atom = 119.323 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 12 24 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) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3935.1929 0 -3935.1929 -1738.1097 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140478 ave 140478 max 140478 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 = 140478 Ave neighs/atom = 119.862 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) = 5.129 | 5.129 | 5.129 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3935.1929 49.144306 98.473514 4.0139654 -1738.1097 -2.9926778 -5211.8606 0.5241488 -3935.1929 2.5368698 723.94445 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140478 ave 140478 max 140478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166004 ave 166004 max 166004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166004 Ave neighs/atom = 141.642 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.9840/energy.out -3935.19294090977 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.9840/numatoms.out 1172 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.9840/mindistance.out 2.53686982226243 write_dump all cfg output/dump_069.9840/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_069.9840/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:15