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 61.436598418062324 -61.44062326344638 61.44062326344638 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -61.4406 0) to (61.4366 61.4406 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.44062326344638 INF INF units box lattice fcc 4.02484538406 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5372 5.5372 4.02485 create_atoms 1 region upper Created 933 atoms group upper type 1 933 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.868951885113186 0 0.3333333333333333 region lower block INF INF -61.44062326344638 0.0 INF INF units box lattice fcc 4.02484538406 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5372 5.5372 4.02485 create_atoms 2 region lower Created 933 atoms group lower type 2 933 atoms in group lower displace_atoms lower move -6.868951885113186 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 = 15 30 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 = 1840 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 = 15 30 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4830.3699 0 -4830.3699 -1805.2801 430 0 -4853.6883 0 -4853.6883 -5424.5512 Loop time of 3.69618 on 1 procs for 430 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4830.3699154 -4853.68832723 -4853.68832723 Force two-norm initial, final = 18.0382 2.02576e-06 Force max component initial, final = 3.47218 6.3276e-07 Final line search alpha, max atom move = 1 6.3276e-07 Iterations, force evaluations = 430 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6272 | 3.6272 | 3.6272 | 0.0 | 98.13 Neigh | 0.014317 | 0.014317 | 0.014317 | 0.0 | 0.39 Comm | 0.028102 | 0.028102 | 0.028102 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0266 | | | 0.72 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11410 ave 11410 max 11410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216468 ave 216468 max 216468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216468 Ave neighs/atom = 117.646 Neighbor list builds = 3 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 430 0 -4853.6883 0 -4853.6883 -5424.5512 30385.191 1430 0 -4854.0764 0 -4854.0764 -789.76042 30204.568 Loop time of 9.36316 on 1 procs for 1000 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4853.68832723 -4854.07638118 -4854.07638282 Force two-norm initial, final = 139.655 0.134339 Force max component initial, final = 108.556 0.0989692 Final line search alpha, max atom move = 0.00722636 0.000715187 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0328 | 9.0328 | 9.0328 | 0.0 | 96.47 Neigh | 0.0047472 | 0.0047472 | 0.0047472 | 0.0 | 0.05 Comm | 0.060007 | 0.060007 | 0.060007 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2656 | | | 2.84 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11440 ave 11440 max 11440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216551 ave 216551 max 216551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216551 Ave neighs/atom = 117.691 Neighbor list builds = 1 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 = 15 30 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) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4854.0764 0 -4854.0764 -789.76042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11435 ave 11435 max 11435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216570 ave 216570 max 216570 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 = 216570 Ave neighs/atom = 117.701 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) = 5.676 | 5.676 | 5.676 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4854.0764 61.326444 122.88125 4.0081063 -789.76042 -5.2403274 -2368.2222 4.181256 -4854.0764 2.5520204 1079.2355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11435 ave 11435 max 11435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216570 ave 216570 max 216570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257056 ave 257056 max 257056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257056 Ave neighs/atom = 139.704 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -4854.07638282048 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_063.2150/numatoms.out 1840 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_063.2150/mindistance.out 2.55202039120034 write_dump all cfg output/dump_063.2150/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_063.2150/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13