LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 46.19450784956216 -46.198559375917895 46.198559375917895 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -46.1986 0) to (46.1945 46.1986 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 46.198559375917895 INF INF units box lattice fcc 4.05152635574 orient x 9 -7 0 orient y 7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68548 5.68548 4.05153 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.13078941294612 0 0.3333333333333333 region lower block INF INF -46.198559375917895 0.0 INF INF units box lattice fcc 4.05152635574 orient x 9 7 0 orient y -7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68548 5.68548 4.05153 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -5.13078941294612 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 24 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 24 atoms, new total = 1020 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 24 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) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3386.612 0 -3386.612 4884.1418 275 0 -3408.6756 0 -3408.6756 -5994.4132 Loop time of 1.58844 on 1 procs for 275 steps with 1020 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 = -3386.61201208 -3408.67556304 -3408.67556304 Force two-norm initial, final = 43.043 1.4135e-05 Force max component initial, final = 10.3357 2.68881e-06 Final line search alpha, max atom move = 1 2.68881e-06 Iterations, force evaluations = 275 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 97.87 Neigh | 0.0070109 | 0.0070109 | 0.0070109 | 0.0 | 0.44 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01193 | | | 0.75 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114318 ave 114318 max 114318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114318 Ave neighs/atom = 112.076 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) = 4.936 | 4.936 | 4.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -3408.6756 0 -3408.6756 -5994.4132 17292.885 1275 0 -3408.7976 0 -3408.7976 -2227.9069 17224.107 Loop time of 6.05263 on 1 procs for 1000 steps with 1020 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 = -3408.67556304 -3408.79760698 -3408.79760698 Force two-norm initial, final = 66.2384 0.0105544 Force max component initial, final = 59.1085 0.00917092 Final line search alpha, max atom move = 0.632907 0.00580434 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7614 | 5.7614 | 5.7614 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050745 | 0.050745 | 0.050745 | 0.0 | 0.84 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2404 | | | 3.97 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114668 ave 114668 max 114668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114668 Ave neighs/atom = 112.42 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 24 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3408.7976 0 -3408.7976 -2227.9069 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114728 ave 114728 max 114728 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 = 114728 Ave neighs/atom = 112.478 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) = 5.074 | 5.074 | 5.074 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3408.7976 46.207309 92.397119 4.0342946 -2227.9069 -0.29147705 -6682.5798 -0.84944546 -3408.7976 2.5771873 708.77022 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114728 ave 114728 max 114728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134704 ave 134704 max 134704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134704 Ave neighs/atom = 132.063 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.7500/energy.out -3408.79760698183 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.7500/numatoms.out 1020 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.7500/mindistance.out 2.57718730543124 write_dump all cfg output/dump_075.7500/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_075.7500/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07