LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 45.96088308861202 -45.96491412472075 45.96491412472075 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -45.9649 0) to (45.9609 45.9649 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.96491412472075 INF INF units box lattice fcc 4.03103610873 orient x 11 -3 0 orient y 3 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.94963 4.94963 4.03104 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.13078941294612 0 0.3333333333333333 region lower block INF INF -45.96491412472075 0.0 INF INF units box lattice fcc 4.03103610873 orient x 11 3 0 orient y -3 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.94963 4.94963 4.03104 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -5.13078941294612 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 2 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 = 1026 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 2 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3411.5792 0 -3411.5792 3345.0635 207 0 -3433.3367 0 -3433.3367 -4550.124 Loop time of 0.970225 on 1 procs for 207 steps with 1026 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3411.57915549 -3433.33673135 -3433.33673135 Force two-norm initial, final = 28.1836 1.32158e-05 Force max component initial, final = 5.7113 3.29842e-06 Final line search alpha, max atom move = 1 3.29842e-06 Iterations, force evaluations = 207 409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94929 | 0.94929 | 0.94929 | 0.0 | 97.84 Neigh | 0.002367 | 0.002367 | 0.002367 | 0.0 | 0.24 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008531 | | | 0.88 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6934 ave 6934 max 6934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113841 ave 113841 max 113841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113841 Ave neighs/atom = 110.956 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -3433.3367 0 -3433.3367 -4550.124 17031.837 1207 0 -3433.4074 0 -3433.4074 -1639.4422 16964.152 Loop time of 4.85043 on 1 procs for 1000 steps with 1026 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3433.33673135 -3433.40740974 -3433.40740977 Force two-norm initial, final = 49.0248 0.0228085 Force max component initial, final = 37.4646 0.0202862 Final line search alpha, max atom move = 0.329365 0.00668157 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5869 | 4.5869 | 4.5869 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046274 | 0.046274 | 0.046274 | 0.0 | 0.95 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2172 | | | 4.48 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6934 ave 6934 max 6934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113934 ave 113934 max 113934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113934 Ave neighs/atom = 111.047 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 2 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3433.4074 0 -3433.4074 -1639.4422 Loop time of 0 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6934 ave 6934 max 6934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113982 ave 113982 max 113982 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 = 113982 Ave neighs/atom = 111.094 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) = 5.071 | 5.071 | 5.071 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3433.4074 45.900416 91.929828 4.0203058 -1639.4422 -1.9134064 -4915.7371 -0.67611813 -3433.4074 2.509925 823.71468 Loop time of 0 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6934 ave 6934 max 6934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113982 ave 113982 max 113982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133948 ave 133948 max 133948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133948 Ave neighs/atom = 130.554 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_030.5102/energy.out -3433.40740976988 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_030.5102/numatoms.out 1026 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_030.5102/mindistance.out 2.50992497914509 write_dump all cfg output/dump_030.5102/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_030.5102/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05