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 52.82544072616427 -52.829492252520005 52.829492252520005 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -52.8295 0) to (52.8254 52.8295 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.829492252520005 INF INF units box lattice fcc 4.05152635574 orient x 11 -7 0 orient y 7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59328 5.59328 4.05153 create_atoms 1 region upper Created 681 atoms group upper type 1 681 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.8672821646823845 0 0.3333333333333333 region lower block INF INF -52.829492252520005 0.0 INF INF units box lattice fcc 4.05152635574 orient x 11 7 0 orient y -7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59328 5.59328 4.05153 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -5.8672821646823845 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 = 14 27 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 = 1340 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 = 14 27 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4446.9064 0 -4446.9064 7548.1822 258 0 -4482.7691 0 -4482.7691 -3923.7587 Loop time of 1.59814 on 1 procs for 258 steps with 1340 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 = -4446.90643639 -4482.76909236 -4482.76909236 Force two-norm initial, final = 64.0413 2.68801e-05 Force max component initial, final = 14.1438 9.46199e-06 Final line search alpha, max atom move = 1 9.46199e-06 Iterations, force evaluations = 258 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5668 | 1.5668 | 1.5668 | 0.0 | 98.04 Neigh | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 0.20 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0132 | | | 0.83 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8625 ave 8625 max 8625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150273 ave 150273 max 150273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150273 Ave neighs/atom = 112.144 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -4482.7691 0 -4482.7691 -3923.7587 22613.523 1258 0 -4482.8409 0 -4482.8409 -1239.0585 22550.483 Loop time of 6.45964 on 1 procs for 1000 steps with 1340 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4482.76909236 -4482.84089056 -4482.84089056 Force two-norm initial, final = 61.6633 0.00530626 Force max component initial, final = 52.4203 0.00242459 Final line search alpha, max atom move = 0.23634 0.000573028 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1726 | 6.1726 | 6.1726 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05171 | 0.05171 | 0.05171 | 0.0 | 0.80 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2353 | | | 3.64 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150428 ave 150428 max 150428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150428 Ave neighs/atom = 112.26 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 = 14 27 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4482.8409 0 -4482.8409 -1239.0585 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150472 ave 150472 max 150472 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 = 150472 Ave neighs/atom = 112.293 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) = 5.146 | 5.146 | 5.146 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4482.8409 52.817615 105.65898 4.0408304 -1239.0585 0.17223814 -3717.5158 0.16825656 -4482.8409 2.5697353 890.32772 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150472 ave 150472 max 150472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177172 ave 177172 max 177172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177172 Ave neighs/atom = 132.218 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_064.9424/energy.out -4482.84089055945 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_064.9424/numatoms.out 1340 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_064.9424/mindistance.out 2.56973532903397 write_dump all cfg output/dump_064.9424/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_064.9424/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08