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 45.280376011292134 -45.284426011244456 45.284426011244456 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -45.2844 0) to (45.2804 45.2844 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.284426011244456 INF INF units box lattice fcc 4.04999995232 orient x 11 -2 0 orient y 2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70916 4.70916 4.05 create_atoms 1 region upper Created 502 atoms group upper type 1 502 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.031152949374526 0 0.3333333333333333 region lower block INF INF -45.284426011244456 0.0 INF INF units box lattice fcc 4.04999995232 orient x 11 2 0 orient y -2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70916 4.70916 4.05 create_atoms 2 region lower Created 502 atoms group lower type 2 502 atoms in group lower displace_atoms lower move -5.031152949374526 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 = 11 21 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 20 atoms, new total = 984 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 = 11 21 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3287.8308 0 -3287.8308 -3147.9426 270 0 -3294.6127 0 -3294.6127 -6719.8767 Loop time of 1.747 on 1 procs for 270 steps with 984 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3287.83080111 -3294.6126781 -3294.6126781 Force two-norm initial, final = 7.75211 2.32642e-06 Force max component initial, final = 1.73021 1.95103e-07 Final line search alpha, max atom move = 1 1.95103e-07 Iterations, force evaluations = 270 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 98.39 Neigh | 0.0041931 | 0.0041931 | 0.0041931 | 0.0 | 0.24 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01044 | | | 0.60 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144474 ave 144474 max 144474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144474 Ave neighs/atom = 146.823 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270 0 -3294.6127 0 -3294.6127 -6719.8767 16609.016 1270 0 -3294.8509 0 -3294.8509 -1177.0494 16491.071 Loop time of 6.77787 on 1 procs for 1000 steps with 984 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3294.6126781 -3294.85090217 -3294.85090219 Force two-norm initial, final = 91.8634 0.00819599 Force max component initial, final = 70.7363 0.00743185 Final line search alpha, max atom move = 0.271416 0.00201712 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5346 | 6.5346 | 6.5346 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.68 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.197 | | | 2.91 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144584 ave 144584 max 144584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144584 Ave neighs/atom = 146.935 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 = 11 21 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3294.8509 0 -3294.8509 -1177.0494 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144732 ave 144732 max 144732 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 = 144732 Ave neighs/atom = 147.085 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) = 5.087 | 5.087 | 5.087 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3294.8509 45.170656 90.568852 4.0310074 -1177.0494 -0.11278969 -3531.7542 0.71864919 -3294.8509 2.4557809 753.65804 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144732 ave 144732 max 144732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170164 ave 170164 max 170164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170164 Ave neighs/atom = 172.931 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_020.6097/energy.out -3294.85090218696 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_020.6097/numatoms.out 984 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_020.6097/mindistance.out 2.45578091443176 write_dump all cfg output/dump_020.6097/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_020.6097/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08