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 68.52761384841 -68.53164488451873 68.53164488451873 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -68.5316 0) to (68.5276 68.5316 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.53164488451873 INF INF units box lattice fcc 4.03103610873 orient x 15 -8 0 orient y 8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.45375 5.45375 4.03104 create_atoms 1 region upper Created 1158 atoms group upper type 1 1158 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.65 0 0.3333333333333333 region lower block INF INF -68.53164488451873 0.0 INF INF units box lattice fcc 4.03103610873 orient x 15 8 0 orient y -8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.45375 5.45375 4.03104 create_atoms 2 region lower Created 1158 atoms group lower type 2 1158 atoms in group lower displace_atoms lower move -7.65 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 = 18 36 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 34 atoms, new total = 2282 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 = 18 36 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) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7619.6051 0 -7619.6051 -126.17939 379 0 -7645.6452 0 -7645.6452 -5901.2267 Loop time of 3.53759 on 1 procs for 379 steps with 2282 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 = -7619.60505628 -7645.64515473 -7645.64515473 Force two-norm initial, final = 26.5894 1.34697e-06 Force max component initial, final = 4.31964 2.61348e-07 Final line search alpha, max atom move = 1 2.61348e-07 Iterations, force evaluations = 379 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4665 | 3.4665 | 3.4665 | 0.0 | 97.99 Neigh | 0.0053911 | 0.0053911 | 0.0053911 | 0.0 | 0.15 Comm | 0.033902 | 0.033902 | 0.033902 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03175 | | | 0.90 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13203 ave 13203 max 13203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253160 ave 253160 max 253160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253160 Ave neighs/atom = 110.938 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 379 0 -7645.6452 0 -7645.6452 -5901.2267 37861.991 1379 0 -7646.0279 0 -7646.0279 -1446.1291 37628.939 Loop time of 9.95999 on 1 procs for 1000 steps with 2282 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7645.64515473 -7646.02789118 -7646.02789185 Force two-norm initial, final = 171.499 0.107175 Force max component initial, final = 133.824 0.0702752 Final line search alpha, max atom move = 0.00820917 0.000576901 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4913 | 9.4913 | 9.4913 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080983 | 0.080983 | 0.080983 | 0.0 | 0.81 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3877 | | | 3.89 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13213 ave 13213 max 13213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253385 ave 253385 max 253385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253385 Ave neighs/atom = 111.036 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 = 18 36 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) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7646.0279 0 -7646.0279 -1446.1291 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253615 ave 253615 max 253615 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 = 253615 Ave neighs/atom = 111.137 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) = 5.749 | 5.749 | 5.749 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7646.0279 68.256014 137.06329 4.0221651 -1446.1291 -2.9803396 -4335.7086 0.30146378 -7646.0279 2.577995 1373.7983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13218 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253615 ave 253615 max 253615 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299820 ave 299820 max 299820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299820 Ave neighs/atom = 131.385 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.1450/energy.out -7646.02789185397 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.1450/numatoms.out 2282 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.1450/mindistance.out 2.57799504520444 write_dump all cfg output/dump_056.1450/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_056.1450/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13