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 67.08981170370186 -67.09384273981058 67.09384273981058 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -67.0938 0) to (67.0898 67.0938 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.09384273981058 INF INF units box lattice fcc 4.03103610873 orient x 14 -9 0 orient y 9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57063 5.57063 4.03104 create_atoms 1 region upper Created 1110 atoms group upper type 1 1110 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.489492639691956 0 0.3333333333333333 region lower block INF INF -67.09384273981058 0.0 INF INF units box lattice fcc 4.03103610873 orient x 14 9 0 orient y -9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57063 5.57063 4.03104 create_atoms 2 region lower Created 1110 atoms group lower type 2 1110 atoms in group lower displace_atoms lower move -7.489492639691956 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 = 18 35 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 28 atoms, new total = 2192 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 = 18 35 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7322.5819 0 -7322.5819 589.18805 238 0 -7346.4128 0 -7346.4128 -4841.7576 Loop time of 2.85677 on 1 procs for 238 steps with 2192 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7322.58190966 -7346.41281324 -7346.41281324 Force two-norm initial, final = 25.251 3.33962e-05 Force max component initial, final = 4.58757 7.36473e-06 Final line search alpha, max atom move = 1 7.36473e-06 Iterations, force evaluations = 238 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.804 | 2.804 | 2.804 | 0.0 | 98.15 Neigh | 0.0067849 | 0.0067849 | 0.0067849 | 0.0 | 0.24 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02177 | | | 0.76 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12788 ave 12788 max 12788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243131 ave 243131 max 243131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243131 Ave neighs/atom = 110.917 Neighbor list builds = 1 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -7346.4128 0 -7346.4128 -4841.7576 36289.913 1238 0 -7346.6714 0 -7346.6714 -1081.1789 36104.254 Loop time of 11.8551 on 1 procs for 1000 steps with 2192 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7346.41281324 -7346.67142448 -7346.67142449 Force two-norm initial, final = 138.517 0.0040699 Force max component initial, final = 108.553 0.00394257 Final line search alpha, max atom move = 0.095386 0.000376066 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4995 | | | 4.21 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12808 ave 12808 max 12808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244291 ave 244291 max 244291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244291 Ave neighs/atom = 111.447 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 = 18 35 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) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7346.6714 0 -7346.6714 -1081.1789 Loop time of 0 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244380 ave 244380 max 244380 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 = 244380 Ave neighs/atom = 111.487 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) = 5.728 | 5.728 | 5.728 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7346.6714 66.865016 134.18769 4.0238961 -1081.1789 0.17437098 -3243.7203 0.009180109 -7346.6714 2.5077027 1105.1132 Loop time of 0 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244380 ave 244380 max 244380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288800 ave 288800 max 288800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288800 Ave neighs/atom = 131.752 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_065.4705/energy.out -7346.67142448547 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_065.4705/numatoms.out 2192 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_065.4705/mindistance.out 2.5077026540964 write_dump all cfg output/dump_065.4705/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_065.4705/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14