LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 62.869236641524616 -62.87328640506256 62.87328640506256 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -62.8733 0) to (62.8692 62.8733 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 62.87328640506256 INF INF units box lattice fcc 4.04976353794 orient x 15 -4 0 orient y 4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.9565 4.9565 4.04976 create_atoms 1 region upper Created 965 atoms group upper type 1 965 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.985878613317011 0 0.3333333333333333 region lower block INF INF -62.87328640506256 0.0 INF INF units box lattice fcc 4.04976353794 orient x 15 4 0 orient y -4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.9565 4.9565 4.04976 create_atoms 2 region lower Created 965 atoms group lower type 2 965 atoms in group lower displace_atoms lower move -6.985878613317011 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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 = 1904 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6288.4062 0 -6288.4062 -490.55849 98 0 -6302.4671 0 -6302.4671 -5560.9029 Loop time of 1.49494 on 1 procs for 98 steps with 1904 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6288.40616927 -6302.46713879 -6302.46713879 Force two-norm initial, final = 16.2238 0.0390282 Force max component initial, final = 3.42588 0.00711723 Final line search alpha, max atom move = 7.62939e-06 5.43001e-08 Iterations, force evaluations = 98 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 97.39 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 1.39 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008237 | | | 0.55 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11876 ave 11876 max 11876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276433 ave 276433 max 276433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276433 Ave neighs/atom = 145.185 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -6302.4671 0 -6302.4671 -5560.9029 32015.774 124 0 -6302.8403 0 -6302.8403 -483.47713 31798.769 Loop time of 0.579057 on 1 procs for 26 steps with 1904 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6302.46713879 -6302.84029596 -6302.84029596 Force two-norm initial, final = 153.021 0.0519247 Force max component initial, final = 111.138 0.0304991 Final line search alpha, max atom move = 3.14008e-06 9.57695e-08 Iterations, force evaluations = 26 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56117 | 0.56117 | 0.56117 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033174 | 0.0033174 | 0.0033174 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01457 | | | 2.52 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11886 ave 11886 max 11886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277404 ave 277404 max 277404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277404 Ave neighs/atom = 145.695 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 5.695 | 5.695 | 5.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6302.8403 0 -6302.8403 -483.47713 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11901 ave 11901 max 11901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278191 ave 278191 max 278191 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 = 278191 Ave neighs/atom = 146.109 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) = 5.695 | 5.695 | 5.695 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6302.8403 62.636774 125.74657 4.0372418 -483.47713 1.531011 -1451.5914 -0.37101184 -6302.8403 2.5809798 1029.3525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11901 ave 11901 max 11901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278191 ave 278191 max 278191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329226 ave 329226 max 329226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329226 Ave neighs/atom = 172.913 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_029.8628/energy.out -6302.84029596392 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_029.8628/numatoms.out 1904 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_029.8628/mindistance.out 2.58097982899522 write_dump all cfg output/dump_029.8628/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_029.8628/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02