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 40.51141151698365 -40.51544255309238 40.51544255309238 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -40.5154 0) to (40.5114 40.5154 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.51544255309238 INF INF units box lattice fcc 4.03103610873 orient x 10 -1 0 orient y 1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.41213 4.41213 4.03104 create_atoms 1 region upper Created 406 atoms group upper type 1 406 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.522444029504401 0 0.3333333333333333 region lower block INF INF -40.51544255309238 0.0 INF INF units box lattice fcc 4.03103610873 orient x 10 1 0 orient y -1 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.41213 4.41213 4.03104 create_atoms 2 region lower Created 406 atoms group lower type 2 406 atoms in group lower displace_atoms lower move -4.522444029504401 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 = 11 22 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 16 atoms, new total = 796 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 = 11 22 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2649.6984 0 -2649.6984 3021.9463 190 0 -2664.761 0 -2664.761 -6465.0635 Loop time of 1.07927 on 1 procs for 190 steps with 796 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2649.6983688 -2664.76097468 -2664.76097468 Force two-norm initial, final = 21.6541 1.15696e-05 Force max component initial, final = 6.75222 1.52056e-06 Final line search alpha, max atom move = 1 1.52056e-06 Iterations, force evaluations = 190 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006207 | | | 0.58 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88433 ave 88433 max 88433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88433 Ave neighs/atom = 111.097 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190 0 -2664.761 0 -2664.761 -6465.0635 13232.584 1190 0 -2664.854 0 -2664.854 -2948.7395 13168.305 Loop time of 4.74493 on 1 procs for 1000 steps with 796 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2664.76097468 -2664.85397699 -2664.85397699 Force two-norm initial, final = 47.3584 0.00641067 Force max component initial, final = 39.7066 0.00505192 Final line search alpha, max atom move = 0.703511 0.00355408 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4971 | 4.4971 | 4.4971 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068036 | 0.068036 | 0.068036 | 0.0 | 1.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1797 | | | 3.79 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87598 ave 87598 max 87598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87598 Ave neighs/atom = 110.048 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 = 11 22 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) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2664.854 0 -2664.854 -2948.7395 Loop time of 0 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87797 ave 87797 max 87797 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 = 87797 Ave neighs/atom = 110.298 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) = 4.624 | 4.624 | 4.624 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2664.854 40.333391 81.030885 4.0291603 -2948.7395 -0.35544209 -8845.2486 -0.61437668 -2664.854 2.6185537 330.17225 Loop time of 0 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87797 ave 87797 max 87797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103024 ave 103024 max 103024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103024 Ave neighs/atom = 129.427 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_011.4212/energy.out -2664.8539769909 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_011.4212/numatoms.out 796 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_011.4212/mindistance.out 2.61855371799378 write_dump all cfg output/dump_011.4212/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_011.4212/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05