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 25.932652283798735 -51.86935456746038 51.86935456746038 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -51.8694 0) to (25.9327 51.8694 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 51.86935456746038 INF INF units box lattice fcc 4.04999986291 orient x 5 -4 0 orient y 4 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69253 5.69253 4.05 create_atoms 1 region upper Created 329 atoms group upper type 1 329 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.881405906844782 0 0.3333333333333333 region lower block INF INF -51.86935456746038 0.0 INF INF units box lattice fcc 4.04999986291 orient x 5 4 0 orient y -4 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69253 5.69253 4.05 create_atoms 2 region lower Created 329 atoms group lower type 2 329 atoms in group lower displace_atoms lower move -2.881405906844782 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 = 6 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 10 atoms, new total = 648 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 = 6 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) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2164.4377 0 -2164.4377 -1933.6635 205 0 -2172.7655 0 -2172.7655 -6406.4158 Loop time of 1.55648 on 1 procs for 205 steps with 648 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.43774935 -2172.7654651 -2172.7654651 Force two-norm initial, final = 7.9739 2.42203e-06 Force max component initial, final = 2.00106 1.93323e-07 Final line search alpha, max atom move = 1 1.93323e-07 Iterations, force evaluations = 205 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 96.51 Neigh | 0.0079219 | 0.0079219 | 0.0079219 | 0.0 | 0.51 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02189 | | | 1.41 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96302 ave 96302 max 96302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96302 Ave neighs/atom = 148.614 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) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205 0 -2172.7655 0 -2172.7655 -6406.4158 10895.39 764 0 -2172.8881 0 -2172.8881 -1454.5601 10826.372 Loop time of 3.40312 on 1 procs for 559 steps with 648 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.7654651 -2172.88813764 -2172.88813764 Force two-norm initial, final = 53.7245 0.000215619 Force max component initial, final = 40.3732 0.000210805 Final line search alpha, max atom move = 1 0.000210805 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2494 | 3.2494 | 3.2494 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.134 | | | 3.94 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96379 ave 96379 max 96379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96379 Ave neighs/atom = 148.733 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 = 6 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) = 4.625 | 4.625 | 4.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2172.8881 0 -2172.8881 -1454.5601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96563 ave 96563 max 96563 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 = 96563 Ave neighs/atom = 149.017 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) = 4.625 | 4.625 | 4.625 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2172.8881 25.86931 103.73871 4.0341986 -1454.5601 0.0017077381 -4363.7132 0.031074892 -2172.8881 2.5693554 202.59478 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96563 ave 96563 max 96563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112256 ave 112256 max 112256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112256 Ave neighs/atom = 173.235 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_077.3196/energy.out -2172.88813763892 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_077.3196/numatoms.out 648 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_077.3196/mindistance.out 2.56935535979584 write_dump all cfg output/dump_077.3196/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_077.3196/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05