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 14.585430273860833 -43.76033609209997 43.76033609209997 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -43.7603 0) to (14.5854 43.7603 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 43.76033609209997 INF INF units box lattice fcc 4.04527051747 orient x 3 -2 0 orient y 2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.60978 5.60978 4.04527 create_atoms 1 region upper Created 158 atoms group upper type 1 158 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.6224980739587953 0 0.3333333333333333 region lower block INF INF -43.76033609209997 0.0 INF INF units box lattice fcc 4.04527051747 orient x 3 2 0 orient y -2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.60978 5.60978 4.04527 create_atoms 2 region lower Created 158 atoms group lower type 2 158 atoms in group lower displace_atoms lower move -1.6224980739587953 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 = 4 19 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 10 atoms, new total = 306 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 = 4 19 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1037.0887 0 -1037.0887 -3704.2141 180 0 -1040.0951 0 -1040.0951 -9303.3362 Loop time of 0.656235 on 1 procs for 180 steps with 306 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1037.08869515 -1040.0951205 -1040.0951205 Force two-norm initial, final = 4.12224 5.04479e-06 Force max component initial, final = 1.44005 9.44556e-07 Final line search alpha, max atom move = 1 9.44556e-07 Iterations, force evaluations = 180 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64546 | 0.64546 | 0.64546 | 0.0 | 98.36 Neigh | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.25 Comm | 0.0063252 | 0.0063252 | 0.0063252 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002809 | | | 0.43 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57404 ave 57404 max 57404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57404 Ave neighs/atom = 187.595 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180 0 -1040.0951 0 -1040.0951 -9303.3362 5163.8957 1180 0 -1040.2283 0 -1040.2283 -2047.8621 5116.9262 Loop time of 4.98323 on 1 procs for 1000 steps with 306 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1040.0951205 -1040.22832856 -1040.22832856 Force two-norm initial, final = 37.8187 0.00149635 Force max component initial, final = 30.6203 0.0012668 Final line search alpha, max atom move = 1 0.0012668 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6545 | 4.6545 | 4.6545 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045289 | 0.045289 | 0.045289 | 0.0 | 0.91 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2834 | | | 5.69 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56552 ave 56552 max 56552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56552 Ave neighs/atom = 184.81 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 = 4 19 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1040.2283 0 -1040.2283 -2047.8621 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58074 ave 58074 max 58074 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 = 58074 Ave neighs/atom = 189.784 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) = 4.55 | 4.55 | 4.55 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1040.2283 14.553995 87.520672 4.0171337 -2047.8621 0.39579559 -6143.7399 -0.24209586 -1040.2283 2.5750908 202.63605 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58074 ave 58074 max 58074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65160 ave 65160 max 65160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65160 Ave neighs/atom = 212.941 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_067.3801/energy.out -1040.22832855654 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_067.3801/numatoms.out 306 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_067.3801/mindistance.out 2.57509083809939 write_dump all cfg output/dump_067.3801/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_067.3801/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05