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 32.6644497540006 -65.33295103435694 65.33295103435694 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -65.333 0) to (32.6644 65.333 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.33295103435694 INF INF units box lattice fcc 4.05152635574 orient x 8 -1 0 orient y 1 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.52277 4.52277 4.05153 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.628015986734347 0 0.3333333333333333 region lower block INF INF -65.33295103435694 0.0 INF INF units box lattice fcc 4.05152635574 orient x 8 1 0 orient y -1 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.52277 4.52277 4.05153 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -3.628015986734347 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 33 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 12 atoms, new total = 1032 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 33 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) = 4.954 | 4.954 | 4.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3425.8255 0 -3425.8255 10053.286 339 0 -3457.1352 0 -3457.1352 -182.09421 Loop time of 1.62732 on 1 procs for 339 steps with 1032 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3425.82549627 -3457.13517636 -3457.13517636 Force two-norm initial, final = 74.8593 2.30356e-05 Force max component initial, final = 18.7554 4.34487e-06 Final line search alpha, max atom move = 1 4.34487e-06 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5939 | 1.5939 | 1.5939 | 0.0 | 97.94 Neigh | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.15 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01382 | | | 0.85 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7528 ave 7528 max 7528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117105 ave 117105 max 117105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117105 Ave neighs/atom = 113.474 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) = 4.954 | 4.954 | 4.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339 0 -3457.1352 0 -3457.1352 -182.09421 17292.44 1339 0 -3457.1364 0 -3457.1364 252.50305 17284.728 Loop time of 4.92122 on 1 procs for 1000 steps with 1032 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 = -3457.13517636 -3457.13641691 -3457.13641691 Force two-norm initial, final = 7.45294 0.00183826 Force max component initial, final = 5.93201 0.00107303 Final line search alpha, max atom move = 1 0.00107303 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6774 | 4.6774 | 4.6774 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047051 | 0.047051 | 0.047051 | 0.0 | 0.96 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1968 | | | 4.00 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117190 ave 117190 max 117190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117190 Ave neighs/atom = 113.556 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 33 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) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3457.1364 0 -3457.1364 252.50305 Loop time of 0 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117190 ave 117190 max 117190 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 = 117190 Ave neighs/atom = 113.556 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) = 5.092 | 5.092 | 5.092 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3457.1364 32.660657 130.6659 4.0501897 252.50305 -0.078424668 757.687 -0.099429793 -3457.1364 2.6152115 443.59769 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117190 ave 117190 max 117190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 132.767 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_014.2500/energy.out -3457.13641691203 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_014.2500/numatoms.out 1032 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_014.2500/mindistance.out 2.61521149319627 write_dump all cfg output/dump_014.2500/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_014.2500/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06