LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 44.52424909424057 -44.528280130349295 44.528280130349295 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -44.5283 0) to (44.5242 44.5283 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 44.528280130349295 INF INF units box lattice fcc 4.03103610873 orient x 11 -1 0 orient y 1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.37943 4.37943 4.03104 create_atoms 1 region upper Created 489 atoms group upper type 1 489 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.970412457734268 0 0.3333333333333333 region lower block INF INF -44.528280130349295 0.0 INF INF units box lattice fcc 4.03103610873 orient x 11 1 0 orient y -1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.37943 4.37943 4.03104 create_atoms 2 region lower Created 489 atoms group lower type 2 489 atoms in group lower displace_atoms lower move -4.970412457734268 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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 17 atoms, new total = 961 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3201.1273 0 -3201.1273 2296.5565 243 0 -3218.4442 0 -3218.4442 -8300.4405 Loop time of 1.86347 on 1 procs for 243 steps with 961 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3201.12726533 -3218.44423522 -3218.44423522 Force two-norm initial, final = 22.3937 8.25755e-06 Force max component initial, final = 7.32729 1.92932e-06 Final line search alpha, max atom move = 1 1.92932e-06 Iterations, force evaluations = 243 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8033 | 1.8033 | 1.8033 | 0.0 | 96.77 Neigh | 0.021836 | 0.021836 | 0.021836 | 0.0 | 1.17 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009914 | | | 0.53 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6599 ave 6599 max 6599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105978 ave 105978 max 105978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105978 Ave neighs/atom = 110.279 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) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243 0 -3218.4442 0 -3218.4442 -8300.4405 15983.77 1243 0 -3218.6731 0 -3218.6731 -2917.4213 15863.429 Loop time of 8.37039 on 1 procs for 1000 steps with 961 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3218.44423522 -3218.67314884 -3218.67314892 Force two-norm initial, final = 85.6759 0.0184048 Force max component initial, final = 61.3022 0.0148135 Final line search alpha, max atom move = 0.0661106 0.000979329 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9467 | 7.9467 | 7.9467 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055248 | 0.055248 | 0.055248 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3684 | | | 4.40 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6599 ave 6599 max 6599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105945 ave 105945 max 105945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105945 Ave neighs/atom = 110.245 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3218.6731 0 -3218.6731 -2917.4213 Loop time of 0 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106333 ave 106333 max 106333 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 = 106333 Ave neighs/atom = 110.648 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) = 5.056 | 5.056 | 5.056 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3218.6731 44.340601 89.05656 4.0172566 -2917.4213 -0.74855251 -8753.0063 1.4910207 -3218.6731 2.5786264 401.7179 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106333 ave 106333 max 106333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124874 ave 124874 max 124874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124874 Ave neighs/atom = 129.942 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_010.3889/energy.out -3218.6731489218 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_010.3889/numatoms.out 961 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_010.3889/mindistance.out 2.57862636776396 write_dump all cfg output/dump_010.3889/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_010.3889/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10