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 59.51753489481021 -59.52156593091894 59.52156593091894 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -59.5216 0) to (59.5175 59.5216 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.52156593091894 INF INF units box lattice fcc 4.03103610873 orient x 13 -7 0 orient y 7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 create_atoms 1 region upper Created 873 atoms group upper type 1 873 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.64417037710503 0 0.3333333333333333 region lower block INF INF -59.52156593091894 0.0 INF INF units box lattice fcc 4.03103610873 orient x 13 7 0 orient y -7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 create_atoms 2 region lower Created 873 atoms group lower type 2 873 atoms in group lower displace_atoms lower move -6.64417037710503 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 = 16 31 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 25 atoms, new total = 1721 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 = 16 31 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5745.8516 0 -5745.8516 -94.391654 214 0 -5766.9521 0 -5766.9521 -5590.4774 Loop time of 1.75321 on 1 procs for 214 steps with 1721 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5745.85158352 -5766.95207781 -5766.95207781 Force two-norm initial, final = 23.5856 1.6696e-05 Force max component initial, final = 5.77156 4.07217e-06 Final line search alpha, max atom move = 1 4.07217e-06 Iterations, force evaluations = 214 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 98.09 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 0.24 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01391 | | | 0.79 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10489 ave 10489 max 10489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190544 ave 190544 max 190544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190544 Ave neighs/atom = 110.717 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -5766.9521 0 -5766.9521 -5590.4774 28560.511 1214 0 -5767.2753 0 -5767.2753 -818.53013 28372.865 Loop time of 8.23629 on 1 procs for 1000 steps with 1721 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5766.95207781 -5767.27530748 -5767.27530758 Force two-norm initial, final = 136.85 0.0476144 Force max component initial, final = 104.77 0.0384629 Final line search alpha, max atom move = 0.0889067 0.00341961 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.84 | 7.84 | 7.84 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069014 | 0.069014 | 0.069014 | 0.0 | 0.84 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3272 | | | 3.97 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10464 ave 10464 max 10464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191360 ave 191360 max 191360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191360 Ave neighs/atom = 111.191 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 = 16 31 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) = 5.245 | 5.245 | 5.245 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5767.2753 0 -5767.2753 -818.53013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10479 ave 10479 max 10479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191558 ave 191558 max 191558 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 = 191558 Ave neighs/atom = 111.306 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) = 5.245 | 5.245 | 5.245 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5767.2753 59.277905 119.04313 4.0207401 -818.53013 -0.82112606 -2452.6029 -2.1664013 -5767.2753 2.5857348 1186.0297 Loop time of 0 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10479 ave 10479 max 10479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191558 ave 191558 max 191558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226026 ave 226026 max 226026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226026 Ave neighs/atom = 131.334 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.6015/energy.out -5767.27530758414 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.6015/numatoms.out 1721 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.6015/mindistance.out 2.58573478096223 write_dump all cfg output/dump_056.6015/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_056.6015/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10