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 65.92922263802964 -65.93327263798196 65.93327263798196 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.93327263798196 INF INF units box lattice fcc 4.04999995232 orient x 12 -11 0 orient y 11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72216 5.72216 4.05 create_atoms 1 region upper Created 1061 atoms group upper type 1 1061 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.325469268244868 0 0.3333333333333333 region lower block INF INF -65.93327263798196 0.0 INF INF units box lattice fcc 4.04999995232 orient x 12 11 0 orient y -11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72216 5.72216 4.05 create_atoms 2 region lower Created 1061 atoms group lower type 2 1061 atoms in group lower displace_atoms lower move -7.325469268244868 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 = 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 30 atoms, new total = 2092 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 = 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6997.2911 0 -6997.2911 -3222.1419 232 0 -7016.8679 0 -7016.8679 -7617.2491 Loop time of 2.56787 on 1 procs for 232 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6997.29113623 -7016.86794981 -7016.86794981 Force two-norm initial, final = 8.81925 1.2301e-05 Force max component initial, final = 1.49194 1.63046e-06 Final line search alpha, max atom move = 1 1.63046e-06 Iterations, force evaluations = 232 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.528 | 2.528 | 2.528 | 0.0 | 98.45 Neigh | 0.0055389 | 0.0055389 | 0.0055389 | 0.0 | 0.22 Comm | 0.015496 | 0.015496 | 0.015496 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0188 | | | 0.73 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304656 ave 304656 max 304656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304656 Ave neighs/atom = 145.629 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) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -7016.8679 0 -7016.8679 -7617.2491 35210.128 1232 0 -7017.2746 0 -7017.2746 -2571.5164 34980.44 Loop time of 11.7333 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7016.86794981 -7017.27457139 -7017.27457152 Force two-norm initial, final = 176.019 0.0614332 Force max component initial, final = 125.022 0.039257 Final line search alpha, max atom move = 0.0320296 0.00125739 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066892 | 0.066892 | 0.066892 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3128 | | | 2.67 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305502 ave 305502 max 305502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305502 Ave neighs/atom = 146.033 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 = 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.2746 0 -7017.2746 -2571.5164 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13418 ave 13418 max 13418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306176 ave 306176 max 306176 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 = 306176 Ave neighs/atom = 146.356 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) = 6.125 | 6.125 | 6.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7017.2746 65.710803 131.86655 4.0369546 -2571.5164 0.96674147 -7717.3083 1.7922621 -7017.2746 2.6120465 304.42772 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13418 ave 13418 max 13418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306176 ave 306176 max 306176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362514 ave 362514 max 362514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362514 Ave neighs/atom = 173.286 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.0209/energy.out -7017.27457151888 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.0209/numatoms.out 2092 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.0209/mindistance.out 2.61204646676097 write_dump all cfg output/dump_085.0209/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_085.0209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14