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 49.37881955218541 -49.382864822702885 49.382864822702885 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -49.3829 0) to (49.3788 49.3829 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 49.382864822702885 INF INF units box lattice fcc 4.04527051747 orient x 10 -7 0 orient y 7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63383 5.63383 4.04527 create_atoms 1 region upper Created 598 atoms group upper type 1 598 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.492950027080166 0 0.3333333333333333 region lower block INF INF -49.382864822702885 0.0 INF INF units box lattice fcc 4.04527051747 orient x 10 7 0 orient y -7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63383 5.63383 4.04527 create_atoms 2 region lower Created 598 atoms group lower type 2 598 atoms in group lower displace_atoms lower move -5.492950027080166 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 = 11 21 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 24 atoms, new total = 1172 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 = 11 21 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) = 5.4 | 5.4 | 5.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3972.5936 0 -3972.5936 -2303.8665 192 0 -3983.2762 0 -3983.2762 -7213.5746 Loop time of 2.02444 on 1 procs for 192 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3972.59357412 -3983.27621052 -3983.27621052 Force two-norm initial, final = 12.1729 9.04446e-06 Force max component initial, final = 2.59821 1.31855e-06 Final line search alpha, max atom move = 1 1.31855e-06 Iterations, force evaluations = 192 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9912 | 1.9912 | 1.9912 | 0.0 | 98.36 Neigh | 0.0064409 | 0.0064409 | 0.0064409 | 0.0 | 0.32 Comm | 0.017093 | 0.017093 | 0.017093 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009707 | | | 0.48 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10412 ave 10412 max 10412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211285 ave 211285 max 211285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211285 Ave neighs/atom = 180.277 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) = 5.4 | 5.4 | 5.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -3983.2762 0 -3983.2762 -7213.5746 19728.522 1192 0 -3983.5991 0 -3983.5991 -1689.0571 19592.209 Loop time of 11.241 on 1 procs for 1000 steps with 1172 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3983.27621052 -3983.59909964 -3983.59909964 Force two-norm initial, final = 111.019 0.0058273 Force max component initial, final = 94.7416 0.00344404 Final line search alpha, max atom move = 1 0.00344404 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078652 | 0.078652 | 0.078652 | 0.0 | 0.70 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3312 | | | 2.95 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209650 ave 209650 max 209650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209650 Ave neighs/atom = 178.882 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 = 11 21 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3983.5991 0 -3983.5991 -1689.0571 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214808 ave 214808 max 214808 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 = 214808 Ave neighs/atom = 183.283 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) = 5.538 | 5.538 | 5.538 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3983.5991 49.347151 98.76573 4.0198981 -1689.0571 -0.28145986 -5066.6548 -0.2349528 -3983.5991 2.4681531 705.53133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214808 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249624 ave 249624 max 249624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249624 Ave neighs/atom = 212.99 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.9840/energy.out -3983.59909964309 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.9840/numatoms.out 1172 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.9840/mindistance.out 2.46815314908581 write_dump all cfg output/dump_069.9840/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_069.9840/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13