LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 37.33635724177892 -74.6767641800927 74.6767641800927 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -74.6768 0) to (37.3364 74.6768 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.6767641800927 INF INF units box lattice fcc 4.04969653487 orient x 9 -2 0 orient y 2 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83176 4.83176 4.0497 create_atoms 1 region upper Created 681 atoms group upper type 1 681 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.148795005781799 0 0.3333333333333333 region lower block INF INF -74.6767641800927 0.0 INF INF units box lattice fcc 4.04969653487 orient x 9 2 0 orient y -2 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83176 4.83176 4.0497 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -4.148795005781799 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 40 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 11 atoms, new total = 1351 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 40 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4518.9489 0 -4518.9489 4905.4481 1441 0 -4543.4051 0 -4543.4051 -980.77217 Loop time of 8.77183 on 1 procs for 1441 steps with 1351 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4518.94886702 -4543.40508562 -4543.40508562 Force two-norm initial, final = 47.5298 8.21602e-06 Force max component initial, final = 12.0562 2.72692e-06 Final line search alpha, max atom move = 1 2.72692e-06 Iterations, force evaluations = 1441 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5796 | 8.5796 | 8.5796 | 0.0 | 97.81 Neigh | 0.0030322 | 0.0030322 | 0.0030322 | 0.0 | 0.03 Comm | 0.096297 | 0.096297 | 0.096297 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09291 | | | 1.06 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9087 ave 9087 max 9087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147596 ave 147596 max 147596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147596 Ave neighs/atom = 109.249 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1441 0 -4543.4051 0 -4543.4051 -980.77217 22582.39 2441 0 -4543.4152 0 -4543.4152 132.60168 22554.864 Loop time of 7.56758 on 1 procs for 1000 steps with 1351 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4543.40508562 -4543.41522235 -4543.41522236 Force two-norm initial, final = 23.9055 0.00213051 Force max component initial, final = 18.0383 0.00208029 Final line search alpha, max atom move = 1 0.00208029 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1656 | 7.1656 | 7.1656 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06009 | 0.06009 | 0.06009 | 0.0 | 0.79 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3419 | | | 4.52 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146793 ave 146793 max 146793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146793 Ave neighs/atom = 108.655 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 40 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) = 5.16 | 5.16 | 5.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4543.4152 0 -4543.4152 132.60168 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147775 ave 147775 max 147775 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 = 147775 Ave neighs/atom = 109.382 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) = 5.16 | 5.16 | 5.16 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4543.4152 37.3207 149.35353 4.0464571 132.60168 -0.14771065 397.96378 -0.011017934 -4543.4152 2.5585744 683.62922 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147775 ave 147775 max 147775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173734 ave 173734 max 173734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173734 Ave neighs/atom = 128.597 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.0576/energy.out -4543.41522236431 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_025.0576/numatoms.out 1351 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_025.0576/mindistance.out 2.55857444731475 write_dump all cfg output/dump_025.0576/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_025.0576/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16