LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000007153 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 77.37514272347705 -77.37919272354858 77.37919272354858 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -77.3792 0) to (77.3751 77.3792 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 77.37919272354858 INF INF units box lattice fcc 4.05000007153 orient x 14 -13 0 orient y 13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72364 5.72364 4.05 create_atoms 1 region upper Created 1462 atoms group upper type 1 1462 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.59723792854426 0 0.3333333333333333 region lower block INF INF -77.37919272354858 0.0 INF INF units box lattice fcc 4.05000007153 orient x 14 13 0 orient y -13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72364 5.72364 4.05 create_atoms 2 region lower Created 1462 atoms group lower type 2 1462 atoms in group lower displace_atoms lower move -8.59723792854426 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500003576 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 21 41 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 32 atoms, new total = 2892 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 21 41 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) = 9.959 | 9.959 | 9.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9682.5448 0 -9682.5448 -776.07395 318 0 -9710.8244 0 -9710.8244 -4933.7162 Loop time of 6.60276 on 1 procs for 318 steps with 2892 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9682.54484832 -9710.82439081 -9710.82439081 Force two-norm initial, final = 24.1363 1.34438e-05 Force max component initial, final = 4.07103 2.29789e-06 Final line search alpha, max atom move = 1 2.29789e-06 Iterations, force evaluations = 318 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4307 | 6.4307 | 6.4307 | 0.0 | 97.39 Neigh | 0.05615 | 0.05615 | 0.05615 | 0.0 | 0.85 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0748 | | | 1.13 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315698 ave 315698 max 315698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315698 Ave neighs/atom = 109.163 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) = 9.959 | 9.959 | 9.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318 0 -9710.8244 0 -9710.8244 -4933.7162 48496.532 1318 0 -9711.1005 0 -9711.1005 -1400.8396 48275.631 Loop time of 24.1221 on 1 procs for 1000 steps with 2892 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9710.82439081 -9711.10048951 -9711.10048952 Force two-norm initial, final = 170.766 0.0222031 Force max component initial, final = 124.421 0.0175454 Final line search alpha, max atom move = 0.142376 0.00249805 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.943 | 22.943 | 22.943 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17966 | 0.17966 | 0.17966 | 0.0 | 0.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9993 | | | 4.14 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16123 ave 16123 max 16123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316562 ave 316562 max 316562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316562 Ave neighs/atom = 109.461 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 21 41 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) = 9.472 | 9.472 | 9.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9711.1005 0 -9711.1005 -1400.8396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318145 ave 318145 max 318145 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 = 318145 Ave neighs/atom = 110.009 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) = 9.472 | 9.472 | 9.472 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9711.1005 77.18961 154.75839 4.0412426 -1400.8396 0.5809013 -4203.4723 0.37269164 -9711.1005 2.6230272 407.98716 Loop time of 0 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318145 ave 318145 max 318145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376536 ave 376536 max 376536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376536 Ave neighs/atom = 130.199 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.7578/energy.out -9711.10048951502 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.7578/numatoms.out 2892 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.7578/mindistance.out 2.62302724304312 write_dump all cfg output/dump_085.7578/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_085.7578/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:30