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 64.0323838249606 -64.03643358849854 64.03643358849854 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -64.0364 0) to (64.0324 64.0364 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 64.03643358849854 INF INF units box lattice fcc 4.04976353794 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63485 5.63485 4.04976 create_atoms 1 region upper Created 1002 atoms group upper type 1 1002 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.115124735378854 0 0.3333333333333333 region lower block INF INF -64.03643358849854 0.0 INF INF units box lattice fcc 4.04976353794 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63485 5.63485 4.04976 create_atoms 2 region lower Created 1002 atoms group lower type 2 1002 atoms in group lower displace_atoms lower move -7.115124735378854 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 30 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 24 atoms, new total = 1980 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 30 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6532.8811 0 -6532.8811 1517.8692 89 0 -6556.7644 0 -6556.7644 -4341.8047 Loop time of 1.23734 on 1 procs for 89 steps with 1980 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6532.88113541 -6556.76441142 -6556.76441142 Force two-norm initial, final = 27.6598 0.0182502 Force max component initial, final = 6.57114 0.00252142 Final line search alpha, max atom move = 3.05176e-05 7.69476e-08 Iterations, force evaluations = 89 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 98.21 Neigh | 0.0069041 | 0.0069041 | 0.0069041 | 0.0 | 0.56 Comm | 0.0081713 | 0.0081713 | 0.0081713 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007063 | | | 0.57 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12273 ave 12273 max 12273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287914 ave 287914 max 287914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287914 Ave neighs/atom = 145.411 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -6556.7644 0 -6556.7644 -4341.8047 33211.345 234 0 -6556.947 0 -6556.947 -851.26475 33057.705 Loop time of 2.04959 on 1 procs for 145 steps with 1980 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6556.76441142 -6556.94697193 -6556.94697193 Force two-norm initial, final = 110.69 0.10602 Force max component initial, final = 78.4491 0.0826553 Final line search alpha, max atom move = 7.47932e-07 6.18206e-08 Iterations, force evaluations = 145 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9842 | 1.9842 | 1.9842 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0536 | | | 2.61 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288697 ave 288697 max 288697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288697 Ave neighs/atom = 145.807 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 30 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) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6556.947 0 -6556.947 -851.26475 Loop time of 0 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289184 ave 289184 max 289184 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 = 289184 Ave neighs/atom = 146.053 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) = 5.711 | 5.711 | 5.711 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6556.947 63.942331 128.07287 4.0367058 -851.26475 2.305874 -2560.0932 3.9930606 -6556.947 2.5196374 829.59899 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289184 ave 289184 max 289184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342276 ave 342276 max 342276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342276 Ave neighs/atom = 172.867 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6556.94697193068 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.3903/numatoms.out 1980 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.3903/mindistance.out 2.51963740320001 write_dump all cfg output/dump_069.3903/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_069.3903/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03