LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 67.40038309087751 -67.40443278741238 67.40443278741238 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -67.4044 0) to (67.4004 67.4044 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.40443278741238 INF INF units box lattice fcc 4.04969653487 orient x 14 -9 0 orient y 9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59642 5.59642 4.0497 create_atoms 1 region upper Created 1109 atoms group upper type 1 1109 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.489492639691956 0 0.3333333333333333 region lower block INF INF -67.40443278741238 0.0 INF INF units box lattice fcc 4.04969653487 orient x 14 9 0 orient y -9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59642 5.59642 4.0497 create_atoms 2 region lower Created 1109 atoms group lower type 2 1109 atoms in group lower displace_atoms lower move -7.489492639691956 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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 26 atoms, new total = 2192 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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) = 5.588 | 5.588 | 5.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7348.7863 0 -7348.7863 277.66004 381 0 -7371.4883 0 -7371.4883 -5017.3029 Loop time of 3.50228 on 1 procs for 381 steps with 2192 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7348.78629548 -7371.48826445 -7371.48826445 Force two-norm initial, final = 31.8414 2.11833e-05 Force max component initial, final = 6.06795 6.08066e-06 Final line search alpha, max atom move = 1 6.08066e-06 Iterations, force evaluations = 381 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4242 | 3.4242 | 3.4242 | 0.0 | 97.77 Neigh | 0.010776 | 0.010776 | 0.010776 | 0.0 | 0.31 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0324 | | | 0.92 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12708 ave 12708 max 12708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223905 ave 223905 max 223905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223905 Ave neighs/atom = 102.146 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) = 5.588 | 5.588 | 5.588 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381 0 -7371.4883 0 -7371.4883 -5017.3029 36796.228 1381 0 -7371.7727 0 -7371.7727 -774.91683 36610.855 Loop time of 9.45928 on 1 procs for 1000 steps with 2192 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 = -7371.48826445 -7371.77273855 -7371.77273856 Force two-norm initial, final = 151.671 0.0205365 Force max component initial, final = 114.712 0.0200427 Final line search alpha, max atom move = 0.166676 0.00334064 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9816 | 8.9816 | 8.9816 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 0.89 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3935 | | | 4.16 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12718 ave 12718 max 12718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222848 ave 222848 max 222848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222848 Ave neighs/atom = 101.664 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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) = 5.726 | 5.726 | 5.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7371.7727 0 -7371.7727 -774.91683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12718 ave 12718 max 12718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230340 ave 230340 max 230340 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 = 230340 Ave neighs/atom = 105.082 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) = 5.726 | 5.726 | 5.726 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7371.7727 67.294396 134.80887 4.035641 -774.91683 -0.17902987 -2325.4455 0.87407249 -7371.7727 2.5839178 1045.6902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12718 ave 12718 max 12718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230340 ave 230340 max 230340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272256 ave 272256 max 272256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272256 Ave neighs/atom = 124.204 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_065.4705/energy.out -7371.77273856376 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_065.4705/numatoms.out 2192 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_065.4705/mindistance.out 2.5839178318996 write_dump all cfg output/dump_065.4705/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_065.4705/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13