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 34.61625635769525 -69.23656424174624 69.23656424174624 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -69.2366 0) to (34.6163 69.2366 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 69.23656424174624 INF INF units box lattice fcc 4.05152635574 orient x 8 -3 0 orient y 3 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.21615 5.21615 4.05153 create_atoms 1 region upper Created 586 atoms group upper type 1 586 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.844801685392889 0 0.3333333333333333 region lower block INF INF -69.23656424174624 0.0 INF INF units box lattice fcc 4.05152635574 orient x 8 3 0 orient y -3 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.21615 5.21615 4.05153 create_atoms 2 region lower Created 586 atoms group lower type 2 586 atoms in group lower displace_atoms lower move -3.844801685392889 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 = 9 35 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 18 atoms, new total = 1154 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 = 9 35 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3853.1489 0 -3853.1489 2189.3855 315 0 -3864.6061 0 -3864.6061 -3467.3554 Loop time of 2.07645 on 1 procs for 315 steps with 1154 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3853.14893707 -3864.60606537 -3864.60606537 Force two-norm initial, final = 25.7255 7.81438e-07 Force max component initial, final = 7.69625 1.50314e-07 Final line search alpha, max atom move = 1 1.50314e-07 Iterations, force evaluations = 315 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 98.33 Neigh | 0.0028269 | 0.0028269 | 0.0028269 | 0.0 | 0.14 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01453 | | | 0.70 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130622 ave 130622 max 130622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130622 Ave neighs/atom = 113.191 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315 0 -3864.6061 0 -3864.6061 -3467.3554 19420.673 1315 0 -3864.6586 0 -3864.6586 -741.52618 19366.021 Loop time of 6.09205 on 1 procs for 1000 steps with 1154 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3864.60606537 -3864.65860116 -3864.6586012 Force two-norm initial, final = 53.1182 0.0272031 Force max component initial, final = 38.2059 0.0174501 Final line search alpha, max atom move = 0.0546084 0.000952925 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8109 | 5.8109 | 5.8109 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052236 | 0.052236 | 0.052236 | 0.0 | 0.86 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2289 | | | 3.76 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130628 ave 130628 max 130628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130628 Ave neighs/atom = 113.196 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 = 9 35 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3864.6586 0 -3864.6586 -741.52618 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130635 ave 130635 max 130635 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 = 130635 Ave neighs/atom = 113.202 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) = 5.122 | 5.122 | 5.122 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3864.6586 34.573805 138.47313 4.0450856 -741.52618 1.4419034 -2226.5461 0.52561732 -3864.6586 2.6089439 642.53191 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130635 ave 130635 max 130635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152916 ave 152916 max 152916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152916 Ave neighs/atom = 132.51 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_041.1121/energy.out -3864.65860119942 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_041.1121/numatoms.out 1154 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_041.1121/mindistance.out 2.60894392454891 write_dump all cfg output/dump_041.1121/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_041.1121/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08