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 57.71565370440194 -57.719684740510665 57.719684740510665 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -57.7197 0) to (57.7157 57.7197 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.719684740510665 INF INF units box lattice fcc 4.03103610873 orient x 13 -6 0 orient y 6 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.34926 5.34926 4.03104 create_atoms 1 region upper Created 821 atoms group upper type 1 821 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.443019478474359 0 0.3333333333333333 region lower block INF INF -57.719684740510665 0.0 INF INF units box lattice fcc 4.03103610873 orient x 13 6 0 orient y -6 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.34926 5.34926 4.03104 create_atoms 2 region lower Created 821 atoms group lower type 2 821 atoms in group lower displace_atoms lower move -6.443019478474359 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 = 16 31 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 22 atoms, new total = 1620 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 = 16 31 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5407.6489 0 -5407.6489 614.34952 219 0 -5427.1314 0 -5427.1314 -4725.5461 Loop time of 1.7599 on 1 procs for 219 steps with 1620 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5407.64894249 -5427.13139777 -5427.13139777 Force two-norm initial, final = 23.8587 2.94858e-05 Force max component initial, final = 4.97958 1.20246e-05 Final line search alpha, max atom move = 1 1.20246e-05 Iterations, force evaluations = 219 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7099 | 1.7099 | 1.7099 | 0.0 | 97.16 Neigh | 0.005106 | 0.005106 | 0.005106 | 0.0 | 0.29 Comm | 0.031428 | 0.031428 | 0.031428 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01345 | | | 0.76 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9955 ave 9955 max 9955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180167 ave 180167 max 180167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180167 Ave neighs/atom = 111.214 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -5427.1314 0 -5427.1314 -4725.5461 26857.418 1219 0 -5427.3108 0 -5427.3108 -1022.6101 26721.675 Loop time of 10.1806 on 1 procs for 1000 steps with 1620 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5427.13139777 -5427.31083876 -5427.31083892 Force two-norm initial, final = 99.3164 0.00528736 Force max component initial, final = 74.9773 0.00279636 Final line search alpha, max atom move = 0.153274 0.000428609 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6164 | 9.6164 | 9.6164 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 1.08 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4539 | | | 4.46 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9960 ave 9960 max 9960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180177 ave 180177 max 180177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180177 Ave neighs/atom = 111.22 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 = 15 31 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5427.3108 0 -5427.3108 -1022.6101 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9975 ave 9975 max 9975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180350 ave 180350 max 180350 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 = 180350 Ave neighs/atom = 111.327 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) = 5.222 | 5.222 | 5.222 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5427.3108 57.545011 115.43937 4.0225555 -1022.6101 -0.16716829 -3067.7054 0.042242483 -5427.3108 2.5573095 1162.4751 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9975 ave 9975 max 9975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180350 ave 180350 max 180350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212750 ave 212750 max 212750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212750 Ave neighs/atom = 131.327 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_049.5503/energy.out -5427.31083891984 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_049.5503/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_049.5503/mindistance.out 2.55730953692243 write_dump all cfg output/dump_049.5503/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_049.5503/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12