LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 12.80722409016529 -51.23294636052407 51.23294636052407 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -51.2329 0) to (12.8072 51.2329 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 51.23294636052407 INF INF units box lattice fcc 4.04999986291 orient x 3 -1 0 orient y 1 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.12289 5.12289 4.05 create_atoms 1 region upper Created 162 atoms group upper type 1 162 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.4230249470757705 0 0.3333333333333333 region lower block INF INF -51.23294636052407 0.0 INF INF units box lattice fcc 4.04999986291 orient x 3 1 0 orient y -1 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.12289 5.12289 4.05 create_atoms 2 region lower Created 162 atoms group lower type 2 162 atoms in group lower displace_atoms lower move -1.4230249470757705 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 3 24 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 6 atoms, new total = 318 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 3 24 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1058.582 0 -1058.582 2475.4969 182 0 -1065.2486 0 -1065.2486 -440.1582 Loop time of 0.409801 on 1 procs for 182 steps with 318 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1058.5819514 -1065.2485772 -1065.2485772 Force two-norm initial, final = 9.18211 8.38432e-06 Force max component initial, final = 2.45771 7.82947e-07 Final line search alpha, max atom move = 1 7.82947e-07 Iterations, force evaluations = 182 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.401 | 0.401 | 0.401 | 0.0 | 97.85 Neigh | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.25 Comm | 0.004936 | 0.004936 | 0.004936 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002862 | | | 0.70 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4199 ave 4199 max 4199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48811 ave 48811 max 48811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48811 Ave neighs/atom = 153.494 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182 0 -1065.2486 0 -1065.2486 -440.1582 5314.8296 621 0 -1065.2512 0 -1065.2512 545.77711 5308.196 Loop time of 1.04591 on 1 procs for 439 steps with 318 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1065.2485772 -1065.25124506 -1065.25124506 Force two-norm initial, final = 5.28442 7.17023e-05 Force max component initial, final = 4.47579 5.1675e-05 Final line search alpha, max atom move = 1 5.1675e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98889 | 0.98889 | 0.98889 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04539 | | | 4.34 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48967 ave 48967 max 48967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48967 Ave neighs/atom = 153.984 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 3 24 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1065.2512 0 -1065.2512 545.77711 Loop time of 0 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48975 ave 48975 max 48975 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 = 48975 Ave neighs/atom = 154.009 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) = 4.55 | 4.55 | 4.55 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1065.2512 12.805233 102.46589 4.045574 545.77711 -0.015594675 1637.3333 0.013612759 -1065.2512 2.5824602 207.4406 Loop time of 0 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48975 ave 48975 max 48975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55304 ave 55304 max 55304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55304 Ave neighs/atom = 173.912 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_036.8699/energy.out -1065.25124506421 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_036.8699/numatoms.out 318 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_036.8699/mindistance.out 2.58246017998296 write_dump all cfg output/dump_036.8699/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_036.8699/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01