LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 61.82063779590294 -61.82468780054316 61.82468780054316 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -61.8247 0) to (61.8206 61.8247 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.82468780054316 INF INF units box lattice fcc 4.05000464022 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57182 5.57182 4.05 create_atoms 1 region upper Created 933 atoms group upper type 1 933 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.868951885113186 0 0.3333333333333333 region lower block INF INF -61.82468780054316 0.0 INF INF units box lattice fcc 4.05000464022 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57182 5.57182 4.05 create_atoms 2 region lower Created 933 atoms group lower type 2 933 atoms in group lower displace_atoms lower move -6.868951885113186 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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 26 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.535 | 5.535 | 5.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6142.1539 0 -6142.1539 -1500.5922 409 0 -6163.369 0 -6163.369 -5828.5834 Loop time of 3.76271 on 1 procs for 409 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 = -6142.15389702 -6163.36895179 -6163.36895179 Force two-norm initial, final = 15.9959 1.10448e-05 Force max component initial, final = 3.20466 2.77516e-06 Final line search alpha, max atom move = 1 2.77516e-06 Iterations, force evaluations = 409 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6788 | 3.6788 | 3.6788 | 0.0 | 97.77 Neigh | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.48 Comm | 0.036973 | 0.036973 | 0.036973 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02892 | | | 0.77 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11899 ave 11899 max 11899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215788 ave 215788 max 215788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215788 Ave neighs/atom = 117.276 Neighbor list builds = 3 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 409 0 -6163.369 0 -6163.369 -5828.5834 30958.573 1409 0 -6163.7002 0 -6163.7002 -1002.675 30762.021 Loop time of 9.56231 on 1 procs for 1000 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6163.36895179 -6163.70017683 -6163.70019016 Force two-norm initial, final = 148.67 0.484284 Force max component initial, final = 108.383 0.450993 Final line search alpha, max atom move = 0.00669336 0.00301866 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1522 | 9.1522 | 9.1522 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075663 | 0.075663 | 0.075663 | 0.0 | 0.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3344 | | | 3.50 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11885 ave 11885 max 11885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215765 ave 215765 max 215765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215765 Ave neighs/atom = 117.264 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6163.7002 0 -6163.7002 -1002.675 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: 11955 ave 11955 max 11955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215869 ave 215869 max 215869 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 = 215869 Ave neighs/atom = 117.32 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) = 5.678 | 5.678 | 5.678 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6163.7002 61.617547 123.64938 4.0375557 -1002.675 23.411868 -3039.8712 8.4344378 -6163.7002 2.5606733 1043.2547 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: 11955 ave 11955 max 11955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215869 ave 215869 max 215869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256198 ave 256198 max 256198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256198 Ave neighs/atom = 139.238 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -6163.70019015813 variable num_atoms equal "count(all)" print "${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 2.56067326856058 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: 0:00:13