LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 59.797601905972535 -59.801651910612755 59.801651910612755 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -59.8017 0) to (59.7976 59.8017 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.801651910612755 INF INF units box lattice fcc 4.05000464022 orient x 13 -7 0 orient y 7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48602 5.48602 4.05 create_atoms 1 region upper Created 874 atoms group upper type 1 874 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.64417037710503 0 0.3333333333333333 region lower block INF INF -59.801651910612755 0.0 INF INF units box lattice fcc 4.05000464022 orient x 13 7 0 orient y -7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48602 5.48602 4.05 create_atoms 2 region lower Created 874 atoms group lower type 2 874 atoms in group lower displace_atoms lower move -6.64417037710503 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 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 26 atoms, new total = 1722 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5752.433 0 -5752.433 -1879.9515 229 0 -5770.3004 0 -5770.3004 -5681.0508 Loop time of 2.31709 on 1 procs for 229 steps with 1722 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5752.43297176 -5770.30039433 -5770.30039433 Force two-norm initial, final = 14.4311 6.07528e-06 Force max component initial, final = 3.32589 1.00939e-06 Final line search alpha, max atom move = 1 1.00939e-06 Iterations, force evaluations = 229 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2774 | 2.2774 | 2.2774 | 0.0 | 98.29 Neigh | 0.0045731 | 0.0045731 | 0.0045731 | 0.0 | 0.20 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01585 | | | 0.68 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10768 ave 10768 max 10768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201997 ave 201997 max 201997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201997 Ave neighs/atom = 117.304 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -5770.3004 0 -5770.3004 -5681.0508 28965.596 1229 0 -5770.6423 0 -5770.6423 -569.04528 28775.416 Loop time of 9.98207 on 1 procs for 1000 steps with 1722 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5770.30039433 -5770.64233011 -5770.64233011 Force two-norm initial, final = 146.736 0.00524747 Force max component initial, final = 104.788 0.00326879 Final line search alpha, max atom move = 0.21791 0.000712302 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5486 | 9.5486 | 9.5486 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075737 | 0.075737 | 0.075737 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3577 | | | 3.58 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10768 ave 10768 max 10768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201954 ave 201954 max 201954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201954 Ave neighs/atom = 117.279 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 29 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) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.6423 0 -5770.6423 -569.04528 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10778 ave 10778 max 10778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202009 ave 202009 max 202009 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 = 202009 Ave neighs/atom = 117.311 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) = 5.649 | 5.649 | 5.649 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5770.6423 59.612124 119.6033 4.035932 -569.04528 0.0087076948 -1707.3259 0.18136935 -5770.6423 2.5766362 1193.7518 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10778 ave 10778 max 10778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202009 ave 202009 max 202009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239652 ave 239652 max 239652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239652 Ave neighs/atom = 139.171 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.6015/energy.out -5770.64233011223 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.6015/numatoms.out 1722 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.6015/mindistance.out 2.57663621697508 write_dump all cfg output/dump_056.6015/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_056.6015/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12