LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 56.198544622321016 -56.20258988207985 56.20258988207985 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -56.2026 0) to (56.1985 56.2026 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.20258988207985 INF INF units box lattice fcc 4.04525975883 orient x 12 -7 0 orient y 7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5325 5.5325 4.04526 create_atoms 1 region upper Created 774 atoms group upper type 1 774 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.251599795252412 0 0.3333333333333333 region lower block INF INF -56.20258988207985 0.0 INF INF units box lattice fcc 4.04525975883 orient x 12 7 0 orient y -7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5325 5.5325 4.04526 create_atoms 2 region lower Created 774 atoms group lower type 2 774 atoms in group lower displace_atoms lower move -6.251599795252412 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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 24 atoms, new total = 1524 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5167.0901 0 -5167.0901 -803.78944 285 0 -5182.5418 0 -5182.5418 -5276.8173 Loop time of 3.06992 on 1 procs for 285 steps with 1524 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5167.09007686 -5182.54179546 -5182.54179546 Force two-norm initial, final = 19.1128 3.66588e-07 Force max component initial, final = 4.62041 3.43724e-08 Final line search alpha, max atom move = 1 3.43724e-08 Iterations, force evaluations = 285 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0252 | 3.0252 | 3.0252 | 0.0 | 98.54 Neigh | 0.0058379 | 0.0058379 | 0.0058379 | 0.0 | 0.19 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01733 | | | 0.56 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9861 ave 9861 max 9861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181390 ave 181390 max 181390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181390 Ave neighs/atom = 119.022 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -5182.5418 0 -5182.5418 -5276.8173 25553.936 1285 0 -5182.7849 0 -5182.7849 -857.52565 25411.616 Loop time of 10.5363 on 1 procs for 1000 steps with 1524 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 = -5182.54179546 -5182.7848728 -5182.78487281 Force two-norm initial, final = 113.184 0.0116611 Force max component initial, final = 91.6729 0.00857917 Final line search alpha, max atom move = 0.298747 0.00256301 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067448 | 0.067448 | 0.067448 | 0.0 | 0.64 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3116 | | | 2.96 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9876 ave 9876 max 9876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180944 ave 180944 max 180944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180944 Ave neighs/atom = 118.73 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5182.7849 0 -5182.7849 -857.52565 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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 | | 9.537e-07 | | |100.00 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9881 ave 9881 max 9881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181340 ave 181340 max 181340 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 = 181340 Ave neighs/atom = 118.99 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) = 5.226 | 5.226 | 5.226 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5182.7849 56.128196 112.40518 4.027772 -857.52565 -0.23165177 -2571.8067 -0.5385698 -5182.7849 2.4818081 905.99102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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 | | 9.537e-07 | | |100.00 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9881 ave 9881 max 9881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181340 ave 181340 max 181340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214852 ave 214852 max 214852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214852 Ave neighs/atom = 140.979 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_060.5129/energy.out -5182.78487281081 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_060.5129/numatoms.out 1524 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_060.5129/mindistance.out 2.48180814276094 write_dump all cfg output/dump_060.5129/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_060.5129/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13