LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 23.468679818644016 -46.94138448267209 46.94138448267209 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -46.9414 0) to (23.4687 46.9414 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 46.94138448267209 INF INF units box lattice fcc 4.02484538406 orient x 5 -3 0 orient y 3 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.52204 5.52204 4.02485 create_atoms 1 region upper Created 274 atoms group upper type 1 274 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.623928352680385 0 0.3333333333333333 region lower block INF INF -46.94138448267209 0.0 INF INF units box lattice fcc 4.02484538406 orient x 5 3 0 orient y -3 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.52204 5.52204 4.02485 create_atoms 2 region lower Created 274 atoms group lower type 2 274 atoms in group lower displace_atoms lower move -2.623928352680385 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 23 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 12 atoms, new total = 536 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 23 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1402.5455 0 -1402.5455 -1764.7595 262 0 -1412.6484 0 -1412.6484 -5708.8019 Loop time of 0.698024 on 1 procs for 262 steps with 536 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1402.54547939 -1412.64836614 -1412.64836614 Force two-norm initial, final = 12.6005 8.85537e-06 Force max component initial, final = 3.72301 2.80641e-06 Final line search alpha, max atom move = 1 2.80641e-06 Iterations, force evaluations = 262 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68252 | 0.68252 | 0.68252 | 0.0 | 97.78 Neigh | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 0.43 Comm | 0.0072188 | 0.0072188 | 0.0072188 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0053 | | | 0.76 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64374 ave 64374 max 64374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64374 Ave neighs/atom = 120.101 Neighbor list builds = 2 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -1412.6484 0 -1412.6484 -5708.8019 8867.9605 1262 0 -1412.7552 0 -1412.7552 -578.1424 8809.7147 Loop time of 2.90393 on 1 procs for 1000 steps with 536 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1412.64836614 -1412.75522205 -1412.75522207 Force two-norm initial, final = 45.0177 0.0111191 Force max component initial, final = 33.7685 0.00727577 Final line search alpha, max atom move = 0.190262 0.0013843 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7729 | 2.7729 | 2.7729 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.91 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1047 | | | 3.61 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4971 ave 4971 max 4971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64319 ave 64319 max 64319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64319 Ave neighs/atom = 119.998 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 23 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1412.7552 0 -1412.7552 -578.1424 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64357 ave 64357 max 64357 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 = 64357 Ave neighs/atom = 120.069 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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1412.7552 23.410109 93.882769 4.0084135 -578.1424 0.56674963 -1736.3118 1.317804 -1412.7552 2.5374728 402.8722 Loop time of 0 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64357 ave 64357 max 64357 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74888 ave 74888 max 74888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74888 Ave neighs/atom = 139.716 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_061.9275/energy.out -1412.75522206853 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_061.9275/numatoms.out 536 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_061.9275/mindistance.out 2.53747275662372 write_dump all cfg output/dump_061.9275/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_061.9275/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03