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 32.49925210127967 -65.00253523866807 65.00253523866807 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -65.0025 0) to (32.4993 65.0025 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.00253523866807 INF INF units box lattice fcc 4.03103610873 orient x 7 -4 0 orient y 4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49987 5.49987 4.03104 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 -65.00253523866807 0.0 INF INF units box lattice fcc 4.03103610873 orient x 7 4 0 orient y -4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49987 5.49987 4.03104 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_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 = 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 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, 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) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3442.6193 0 -3442.6193 2815.1057 210 0 -3459.2363 0 -3459.2363 -2341.6818 Loop time of 0.88571 on 1 procs for 210 steps with 1032 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3442.61931467 -3459.23632686 -3459.23632686 Force two-norm initial, final = 24.983 1.64512e-05 Force max component initial, final = 5.98854 3.00478e-06 Final line search alpha, max atom move = 1 3.00478e-06 Iterations, force evaluations = 210 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86773 | 0.86773 | 0.86773 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009866 | 0.009866 | 0.009866 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008109 | | | 0.92 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116370 ave 116370 max 116370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116370 Ave neighs/atom = 112.762 Neighbor list builds = 0 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) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210 0 -3459.2363 0 -3459.2363 -2341.6818 17031.4 1210 0 -3459.2999 0 -3459.2999 153.98099 16973.202 Loop time of 4.40657 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 = -3459.23632686 -3459.29987398 -3459.299874 Force two-norm initial, final = 44.6101 0.00981557 Force max component initial, final = 38.5608 0.00498644 Final line search alpha, max atom move = 0.08006 0.000399215 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1681 | 4.1681 | 4.1681 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 0.99 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1947 | | | 4.42 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116135 ave 116135 max 116135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116135 Ave neighs/atom = 112.534 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 = 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3459.2999 0 -3459.2999 153.98099 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116213 ave 116213 max 116213 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 = 116213 Ave neighs/atom = 112.609 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) = 5.088 | 5.088 | 5.088 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3459.2999 32.397806 130.00507 4.0298409 153.98099 -0.46922346 462.71232 -0.30011471 -3459.2999 2.5857575 593.65774 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: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116213 ave 116213 max 116213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135976 ave 135976 max 135976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135976 Ave neighs/atom = 131.76 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_059.4898/energy.out -3459.2998739989 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_059.4898/numatoms.out 1032 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_059.4898/mindistance.out 2.58575747287405 write_dump all cfg output/dump_059.4898/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_059.4898/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05