LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 40.7173359508802 -40.721387477235936 40.721387477235936 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -40.7214 0) to (40.7173 40.7214 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.721387477235936 INF INF units box lattice fcc 4.05152635574 orient x 10 -1 0 orient y 1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.43456 4.43456 4.05153 create_atoms 1 region upper Created 406 atoms group upper type 1 406 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.522444029504401 0 0.3333333333333333 region lower block INF INF -40.721387477235936 0.0 INF INF units box lattice fcc 4.05152635574 orient x 10 1 0 orient y -1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.43456 4.43456 4.05153 create_atoms 2 region lower Created 406 atoms group lower type 2 406 atoms in group lower displace_atoms lower move -4.522444029504401 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 21 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 16 atoms, new total = 796 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 21 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) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2635.3421 0 -2635.3421 10315.924 269 0 -2661.6389 0 -2661.6389 -3827.9083 Loop time of 0.983016 on 1 procs for 269 steps with 796 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2635.34207767 -2661.63891511 -2661.63891511 Force two-norm initial, final = 53.6266 3.46786e-05 Force max component initial, final = 18.2003 5.97335e-06 Final line search alpha, max atom move = 1 5.97335e-06 Iterations, force evaluations = 269 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96275 | 0.96275 | 0.96275 | 0.0 | 97.94 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.17 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008526 | | | 0.87 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5779 ave 5779 max 5779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89713 ave 89713 max 89713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89713 Ave neighs/atom = 112.705 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) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -2661.6389 0 -2661.6389 -3827.9083 13435.4 1269 0 -2661.6814 0 -2661.6814 -945.20877 13394.431 Loop time of 3.8346 on 1 procs for 1000 steps with 796 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 = -2661.63891511 -2661.68140532 -2661.68140532 Force two-norm initial, final = 38.4642 0.00170582 Force max component initial, final = 29.303 0.00148489 Final line search alpha, max atom move = 1 0.00148489 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6435 | 3.6435 | 3.6435 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 0.90 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1565 | | | 4.08 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89784 ave 89784 max 89784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89784 Ave neighs/atom = 112.794 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 21 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) = 4.627 | 4.627 | 4.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2661.6814 0 -2661.6814 -945.20877 Loop time of 0 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89794 ave 89794 max 89794 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 = 89794 Ave neighs/atom = 112.807 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) = 4.627 | 4.627 | 4.627 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2661.6814 40.673867 81.442775 4.0434887 -945.20877 -0.056477158 -2835.3926 -0.17726324 -2661.6814 2.6308127 393.29194 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89794 ave 89794 max 89794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105160 ave 105160 max 105160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105160 Ave neighs/atom = 132.111 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_011.4212/energy.out -2661.68140531671 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_011.4212/numatoms.out 796 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_011.4212/mindistance.out 2.63081271868684 write_dump all cfg output/dump_011.4212/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_011.4212/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04