LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 61.531095728933906 -61.535126765042634 61.535126765042634 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -61.5351 0) to (61.5311 61.5351 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.535126765042634 INF INF units box lattice fcc 4.03103610873 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.54572 5.54572 4.03104 create_atoms 1 region upper Created 934 atoms group upper type 1 934 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.868951885113186 0 0.3333333333333333 region lower block INF INF -61.535126765042634 0.0 INF INF units box lattice fcc 4.03103610873 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.54572 5.54572 4.03104 create_atoms 2 region lower Created 934 atoms group lower type 2 934 atoms in group lower displace_atoms lower move -6.868951885113186 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 17 33 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 28 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 17 33 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) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6136.984 0 -6136.984 950.48362 466 0 -6163.3664 0 -6163.3664 -5146.4642 Loop time of 3.74601 on 1 procs for 466 steps with 1840 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6136.98403725 -6163.36643011 -6163.36643011 Force two-norm initial, final = 29.0529 2.32614e-05 Force max component initial, final = 6.34876 3.772e-06 Final line search alpha, max atom move = 1 3.772e-06 Iterations, force evaluations = 466 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6652 | 3.6652 | 3.6652 | 0.0 | 97.84 Neigh | 0.0087378 | 0.0087378 | 0.0087378 | 0.0 | 0.23 Comm | 0.037654 | 0.037654 | 0.037654 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03438 | | | 0.92 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10847 ave 10847 max 10847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203356 ave 203356 max 203356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203356 Ave neighs/atom = 110.52 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) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 466 0 -6163.3664 0 -6163.3664 -5146.4642 30525.616 1466 0 -6163.6427 0 -6163.6427 -1123.22 30353.872 Loop time of 8.61056 on 1 procs for 1000 steps with 1840 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 = -6163.36643011 -6163.64272177 -6163.64272284 Force two-norm initial, final = 127.285 0.100606 Force max component initial, final = 105.618 0.0847972 Final line search alpha, max atom move = 0.0121825 0.00103304 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2064 | 8.2064 | 8.2064 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070912 | 0.070912 | 0.070912 | 0.0 | 0.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3332 | | | 3.87 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10208 ave 10208 max 10208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204006 ave 204006 max 204006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204006 Ave neighs/atom = 110.873 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 33 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) = 5.647 | 5.647 | 5.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6163.6427 0 -6163.6427 -1123.22 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: 10245 ave 10245 max 10245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204199 ave 204199 max 204199 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 = 204199 Ave neighs/atom = 110.978 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) = 5.647 | 5.647 | 5.647 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6163.6427 61.264366 123.07025 4.025808 -1123.22 2.4983839 -3367.6882 -4.4700676 -6163.6427 2.5733888 1031.9636 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10245 ave 10245 max 10245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204199 ave 204199 max 204199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241128 ave 241128 max 241128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241128 Ave neighs/atom = 131.048 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -6163.64272283688 variable num_atoms equal "count(all)" print "${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 2.57338882368215 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: 0:00:12