LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 5.720876429274103 -45.7710567047103 45.7710567047103 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -45.7711 0) to (5.72088 45.7711 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.7710567047103 INF INF units box lattice fcc 4.04527051747 orient x 1 -1 0 orient y 1 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72088 5.72088 4.04527 create_atoms 1 region upper Created 66 atoms group upper type 1 66 atoms in group upper mass 1 26.981538 displace_atoms upper move 0.6363961030678927 0 0.3333333333333333 region lower block INF INF -45.7710567047103 0.0 INF INF units box lattice fcc 4.04527051747 orient x 1 1 0 orient y -1 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72088 5.72088 4.04527 create_atoms 2 region lower Created 66 atoms group lower type 2 66 atoms in group lower displace_atoms lower move -0.6363961030678927 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 2 20 1 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 8 atoms, new total = 124 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 2 20 1 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -419.85856 0 -419.85856 -6801.9187 163 0 -422.2241 0 -422.2241 -22141.907 Loop time of 0.197391 on 1 procs for 163 steps with 124 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -419.858556723 -422.224102675 -422.224102675 Force two-norm initial, final = 0.680617 4.28087e-07 Force max component initial, final = 0.207257 6.69619e-08 Final line search alpha, max atom move = 1 6.69619e-08 Iterations, force evaluations = 163 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19145 | 0.19145 | 0.19145 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045607 | 0.0045607 | 0.0045607 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001376 | | | 0.70 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3872 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25475 ave 25475 max 25475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25475 Ave neighs/atom = 205.444 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163 0 -422.2241 0 -422.2241 -22141.907 2118.5127 274 0 -422.45209 0 -422.45209 -7481.7241 2078.4588 Loop time of 0.136833 on 1 procs for 111 steps with 124 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -422.224102675 -422.452089892 -422.452089892 Force two-norm initial, final = 31.8523 3.75998e-08 Force max component initial, final = 25.1256 5.74377e-09 Final line search alpha, max atom move = 1 5.74377e-09 Iterations, force evaluations = 111 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12394 | 0.12394 | 0.12394 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028865 | 0.0028865 | 0.0028865 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01 | | | 7.31 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3872 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24822 ave 24822 max 24822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24822 Ave neighs/atom = 200.177 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 2 20 1 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -422.45209 0 -422.45209 -7481.7241 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3872 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24822 ave 24822 max 24822 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 = 24822 Ave neighs/atom = 200.177 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) = 4.525 | 4.525 | 4.525 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -422.45209 5.6845387 91.542113 3.9941582 -7481.7241 -4.2951161e-06 -22445.172 -3.7602173e-06 -422.45209 2.8422693 8.0927255e-15 Loop time of 1.19209e-06 on 1 procs for 0 steps with 124 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 | | 1.192e-06 | | |100.00 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3872 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24822 ave 24822 max 24822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26288 ave 26288 max 26288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26288 Ave neighs/atom = 212 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_090.0000/energy.out -422.452089892392 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_090.0000/numatoms.out 124 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_090.0000/mindistance.out 2.84226933450578 write_dump all cfg output/dump_090.0000/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_090.0000/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:00