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 37.3391557115102 -74.68236142309193 74.68236142309193 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -74.6824 0) to (37.3392 74.6824 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.68236142309193 INF INF units box lattice fcc 4.05000007153 orient x 9 -2 0 orient y 2 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83213 4.83213 4.05 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 4.148795005781799 0 0.3333333333333333 region lower block INF INF -74.68236142309193 0.0 INF INF units box lattice fcc 4.05000007153 orient x 9 2 0 orient y -2 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.83213 4.83213 4.05 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -4.148795005781799 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 = 10 40 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 11 atoms, new total = 1351 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 = 10 40 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4519.928 0 -4519.928 2383.759 432 0 -4534.4073 0 -4534.4073 -82.284184 Loop time of 2.69117 on 1 procs for 432 steps with 1351 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 = -4519.92796495 -4534.40725682 -4534.40725682 Force two-norm initial, final = 24.7204 1.88875e-05 Force max component initial, final = 6.28146 6.25667e-06 Final line search alpha, max atom move = 1 6.25667e-06 Iterations, force evaluations = 432 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6306 | 2.6306 | 2.6306 | 0.0 | 97.75 Neigh | 0.0088439 | 0.0088439 | 0.0088439 | 0.0 | 0.33 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02307 | | | 0.86 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150982 ave 150982 max 150982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150982 Ave neighs/atom = 111.756 Neighbor list builds = 2 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 432 0 -4534.4073 0 -4534.4073 -82.284184 22587.469 1432 0 -4534.4079 0 -4534.4079 114.64813 22581.793 Loop time of 6.85962 on 1 procs for 1000 steps with 1351 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4534.40725682 -4534.40794811 -4534.40794811 Force two-norm initial, final = 4.82677 0.00290734 Force max component initial, final = 4.54347 0.00266827 Final line search alpha, max atom move = 0.378853 0.00101088 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4527 | 6.4527 | 6.4527 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064854 | 0.064854 | 0.064854 | 0.0 | 0.95 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.342 | | | 4.99 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150999 ave 150999 max 150999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150999 Ave neighs/atom = 111.768 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 = 10 40 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4534.4079 0 -4534.4079 114.64813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151014 ave 151014 max 151014 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 = 151014 Ave neighs/atom = 111.779 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) = 5.162 | 5.162 | 5.162 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4534.4079 37.326635 149.36472 4.0503405 114.64813 0.027380614 344.10633 -0.18932959 -4534.4079 2.5691921 733.55635 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151014 ave 151014 max 151014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177218 ave 177218 max 177218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177218 Ave neighs/atom = 131.175 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.0576/energy.out -4534.40794810739 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_025.0576/numatoms.out 1351 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_025.0576/mindistance.out 2.56919210431019 write_dump all cfg output/dump_025.0576/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_025.0576/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09