LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 75.02375135604382 -75.02778465790391 75.02778465790391 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -75.0278 0) to (75.0238 75.0278 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 75.02778465790391 INF INF units box lattice fcc 4.03330186009 orient x 15 -11 0 orient y 11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63762 5.63762 4.0333 create_atoms 1 region upper Created 1386 atoms group upper type 1 1386 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.370483856982224 0 0.3333333333333333 region lower block INF INF -75.02778465790391 0.0 INF INF units box lattice fcc 4.03330186009 orient x 15 11 0 orient y -11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63762 5.63762 4.0333 create_atoms 2 region lower Created 1386 atoms group lower type 2 1386 atoms in group lower displace_atoms lower move -8.370483856982224 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 18 36 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 34 atoms, new total = 2738 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 18 36 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) = 9.957 | 9.957 | 9.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9182.5629 0 -9182.5629 -331.14222 389 0 -9205.4631 0 -9205.4631 -4307.5396 Loop time of 6.51949 on 1 procs for 389 steps with 2738 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9182.56288501 -9205.46311454 -9205.46311454 Force two-norm initial, final = 26.1675 3.42855e-05 Force max component initial, final = 4.76274 9.08891e-06 Final line search alpha, max atom move = 1 9.08891e-06 Iterations, force evaluations = 389 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.426 | 6.426 | 6.426 | 0.0 | 98.57 Neigh | 0.0087781 | 0.0087781 | 0.0087781 | 0.0 | 0.13 Comm | 0.045269 | 0.045269 | 0.045269 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0394 | | | 0.60 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15922 ave 15922 max 15922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324983 ave 324983 max 324983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324983 Ave neighs/atom = 118.694 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) = 9.958 | 9.958 | 9.958 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389 0 -9205.4631 0 -9205.4631 -4307.5396 45405.83 1389 0 -9205.6935 0 -9205.6935 -1058.7274 45215.764 Loop time of 17.3624 on 1 procs for 1000 steps with 2738 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 = -9205.46311454 -9205.69345198 -9205.69345214 Force two-norm initial, final = 148.182 0.0392057 Force max component initial, final = 117.038 0.0320271 Final line search alpha, max atom move = 0.016074 0.000514804 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.787 | 16.787 | 16.787 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4733 | | | 2.73 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15932 ave 15932 max 15932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324045 ave 324045 max 324045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324045 Ave neighs/atom = 118.351 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 18 36 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) = 9.471 | 9.471 | 9.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9205.6935 0 -9205.6935 -1058.7274 Loop time of 0 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15937 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324559 ave 324559 max 324559 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 = 324559 Ave neighs/atom = 118.539 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) = 9.471 | 9.471 | 9.471 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9205.6935 74.92911 150.05557 4.0214918 -1058.7274 0.014282468 -3177.3281 1.1315251 -9205.6935 2.5395633 1020.8882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15937 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324559 ave 324559 max 324559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386300 ave 386300 max 386300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386300 Ave neighs/atom = 141.088 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.5077/energy.out -9205.69345213096 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.5077/numatoms.out 2738 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.5077/mindistance.out 2.53956328090982 write_dump all cfg output/dump_072.5077/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_072.5077/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:24