LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 61.82055804966122 -61.82460804907709 61.82460804907709 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -61.8246 0) to (61.8206 61.8246 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.82460804907709 INF INF units box lattice fcc 4.04999941587 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57181 5.57181 4.05 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 -61.82460804907709 0.0 INF INF units box lattice fcc 4.04999941587 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57181 5.57181 4.05 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_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6149.2455 0 -6149.2455 -2562.3662 272 0 -6164.8239 0 -6164.8239 -5198.3407 Loop time of 2.75933 on 1 procs for 272 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 = -6149.24553492 -6164.82393301 -6164.82393301 Force two-norm initial, final = 11.2334 1.03652e-05 Force max component initial, final = 2.13244 1.16306e-06 Final line search alpha, max atom move = 1 1.16306e-06 Iterations, force evaluations = 272 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7054 | 2.7054 | 2.7054 | 0.0 | 98.05 Neigh | 0.015284 | 0.015284 | 0.015284 | 0.0 | 0.55 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01905 | | | 0.69 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12879 ave 12879 max 12879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269394 ave 269394 max 269394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269394 Ave neighs/atom = 146.41 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) = 5.554 | 5.554 | 5.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272 0 -6164.8239 0 -6164.8239 -5198.3407 30958.453 1272 0 -6165.0695 0 -6165.0695 -1020.1425 30792.543 Loop time of 10.8188 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 = -6164.82393301 -6165.06951388 -6165.06951388 Force two-norm initial, final = 128.596 0.00248897 Force max component initial, final = 93.1762 0.00150198 Final line search alpha, max atom move = 0.397653 0.000597269 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070156 | 0.070156 | 0.070156 | 0.0 | 0.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2872 | | | 2.65 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12925 ave 12925 max 12925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269456 ave 269456 max 269456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269456 Ave neighs/atom = 146.443 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 15 29 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) = 5.692 | 5.692 | 5.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6165.0695 0 -6165.0695 -1020.1425 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12928 ave 12928 max 12928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269684 ave 269684 max 269684 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 = 269684 Ave neighs/atom = 146.567 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) = 5.692 | 5.692 | 5.692 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6165.0695 61.672546 123.64922 4.0379627 -1020.1425 -0.077963117 -3060.3149 -0.034460741 -6165.0695 2.5202797 1049.2346 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: 12928 ave 12928 max 12928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269684 ave 269684 max 269684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319134 ave 319134 max 319134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319134 Ave neighs/atom = 173.442 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -6165.06951387626 variable num_atoms equal "count(all)" print "${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 2.52027968591954 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