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 31.631511746089103 -63.267073492249736 63.267073492249736 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -63.2671 0) to (31.6315 63.2671 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 63.267073492249736 INF INF units box lattice fcc 4.05000007153 orient x 6 -5 0 orient y 5 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70404 5.70404 4.05 create_atoms 1 region upper Created 490 atoms group upper type 1 490 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.514612354157994 0 0.3333333333333333 region lower block INF INF -63.267073492249736 0.0 INF INF units box lattice fcc 4.05000007153 orient x 6 5 0 orient y -5 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70404 5.70404 4.05 create_atoms 2 region lower Created 490 atoms group lower type 2 490 atoms in group lower displace_atoms lower move -3.514612354157994 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 = 9 34 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 = 962 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 = 9 34 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) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3220.3516 0 -3220.3516 -2705.7542 261 0 -3228.6762 0 -3228.6762 -4972.5637 Loop time of 0.886343 on 1 procs for 261 steps with 962 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3220.35159433 -3228.67616848 -3228.67616848 Force two-norm initial, final = 8.1366 7.29652e-06 Force max component initial, final = 2.43579 1.43471e-06 Final line search alpha, max atom move = 1 1.43471e-06 Iterations, force evaluations = 261 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86101 | 0.86101 | 0.86101 | 0.0 | 97.14 Neigh | 0.0069423 | 0.0069423 | 0.0069423 | 0.0 | 0.78 Comm | 0.0097206 | 0.0097206 | 0.0097206 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008667 | | | 0.98 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106450 ave 106450 max 106450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106450 Ave neighs/atom = 110.655 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) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -3228.6762 0 -3228.6762 -4972.5637 16209.989 1261 0 -3228.7702 0 -3228.7702 -1495.6266 16137.358 Loop time of 3.89189 on 1 procs for 1000 steps with 962 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3228.67616848 -3228.7702332 -3228.7702332 Force two-norm initial, final = 56.6514 0.00378545 Force max component initial, final = 44.749 0.00234617 Final line search alpha, max atom move = 0.28943 0.000679052 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6757 | 3.6757 | 3.6757 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 1.03 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1761 | | | 4.52 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106574 ave 106574 max 106574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106574 Ave neighs/atom = 110.784 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 = 9 34 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3228.7702 0 -3228.7702 -1495.6266 Loop time of 0 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106906 ave 106906 max 106906 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 = 106906 Ave neighs/atom = 111.129 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) = 5.073 | 5.073 | 5.073 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3228.7702 31.532265 126.53415 4.0445437 -1495.6266 -0.232206 -4486.5487 -0.098955818 -3228.7702 2.6478409 496.3795 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106906 ave 106906 max 106906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125068 ave 125068 max 125068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125068 Ave neighs/atom = 130.008 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_079.6111/energy.out -3228.77023320402 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_079.6111/numatoms.out 962 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_079.6111/mindistance.out 2.6478409206943 write_dump all cfg output/dump_079.6111/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_079.6111/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04