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 50.76547973147863 -50.769531257834366 50.769531257834366 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -50.7695 0) to (50.7655 50.7695 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 50.769531257834366 INF INF units box lattice fcc 4.05152635574 orient x 11 -6 0 orient y 6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.4969 5.4969 4.05153 create_atoms 1 region upper Created 630 atoms group upper type 1 630 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.63848383876375 0 0.3333333333333333 region lower block INF INF -50.769531257834366 0.0 INF INF units box lattice fcc 4.05152635574 orient x 11 6 0 orient y -6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.4969 5.4969 4.05153 create_atoms 2 region lower Created 630 atoms group lower type 2 630 atoms in group lower displace_atoms lower move -5.63848383876375 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 = 13 26 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 22 atoms, new total = 1238 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 = 13 26 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) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4099.3149 0 -4099.3149 9840.7724 264 0 -4141.1057 0 -4141.1057 -3433.6488 Loop time of 2.06456 on 1 procs for 264 steps with 1238 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4099.31494527 -4141.10566927 -4141.10566927 Force two-norm initial, final = 75.4521 1.39034e-05 Force max component initial, final = 15.7854 2.29907e-06 Final line search alpha, max atom move = 1 2.29907e-06 Iterations, force evaluations = 264 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9885 | 1.9885 | 1.9885 | 0.0 | 96.31 Neigh | 0.014463 | 0.014463 | 0.014463 | 0.0 | 0.70 Comm | 0.04807 | 0.04807 | 0.04807 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01355 | | | 0.66 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 112.293 Neighbor list builds = 4 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) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264 0 -4141.1057 0 -4141.1057 -3433.6488 20884.319 1264 0 -4141.1601 0 -4141.1601 -861.19951 20828.653 Loop time of 9.68421 on 1 procs for 1000 steps with 1238 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4141.10566927 -4141.16014614 -4141.16014614 Force two-norm initial, final = 54.534 0.00221932 Force max component initial, final = 42.8102 0.00216848 Final line search alpha, max atom move = 0.346518 0.00075142 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.254 | 9.254 | 9.254 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074132 | 0.074132 | 0.074132 | 0.0 | 0.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.356 | | | 3.68 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 112.292 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 = 13 26 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4141.1601 0 -4141.1601 -861.19951 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 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 = 139051 Ave neighs/atom = 112.319 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) = 5.123 | 5.123 | 5.123 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4141.1601 50.734654 101.53906 4.0431824 -861.19951 0.0080121314 -2583.773 0.16646009 -4141.1601 2.5937795 960.74057 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1238 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 | | 1.192e-06 | | |100.00 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163588 ave 163588 max 163588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163588 Ave neighs/atom = 132.139 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_057.2209/energy.out -4141.16014613906 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_057.2209/numatoms.out 1238 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_057.2209/mindistance.out 2.59377948828106 write_dump all cfg output/dump_057.2209/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_057.2209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11