LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 75.33444102592135 -75.33849103056157 75.33849103056157 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -75.3385 0) to (75.3344 75.3385 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 75.33849103056157 INF INF units box lattice fcc 4.05000464022 orient x 15 -11 0 orient y 11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66097 5.66097 4.05 create_atoms 1 region upper Created 1386 atoms group upper type 1 1386 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.370483856982224 0 0.3333333333333333 region lower block INF INF -75.33849103056157 0.0 INF INF units box lattice fcc 4.05000464022 orient x 15 11 0 orient y -11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66097 5.66097 4.05 create_atoms 2 region lower Created 1386 atoms group lower type 2 1386 atoms in group lower displace_atoms lower move -8.370483856982224 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 37 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 34 atoms, new total = 2738 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 37 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) = 9.954 | 9.954 | 9.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9155.6095 0 -9155.6095 -1584.1385 573 0 -9179.6769 0 -9179.6769 -5930.6759 Loop time of 12.764 on 1 procs for 573 steps with 2738 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9155.60951898 -9179.67687634 -9179.67687634 Force two-norm initial, final = 14.9807 8.47164e-10 Force max component initial, final = 2.42972 2.00768e-10 Final line search alpha, max atom move = 1 2.00768e-10 Iterations, force evaluations = 573 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 97.66 Neigh | 0.050815 | 0.050815 | 0.050815 | 0.0 | 0.40 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1199 | | | 0.94 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15777 ave 15777 max 15777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320883 ave 320883 max 320883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320883 Ave neighs/atom = 117.196 Neighbor list builds = 2 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) = 9.954 | 9.954 | 9.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 573 0 -9179.6769 0 -9179.6769 -5930.6759 45972.276 1573 0 -9180.1199 0 -9180.1199 -1323.5221 45701.437 Loop time of 23.2454 on 1 procs for 1000 steps with 2738 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9179.67687634 -9180.11985683 -9180.11985685 Force two-norm initial, final = 211.136 0.0152181 Force max component initial, final = 153.424 0.00951222 Final line search alpha, max atom move = 0.0378608 0.000360141 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.372 | 22.372 | 22.372 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7172 | | | 3.09 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15782 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320812 ave 320812 max 320812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320812 Ave neighs/atom = 117.17 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 37 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) = 9.467 | 9.467 | 9.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9180.1199 0 -9180.1199 -1323.5221 Loop time of 0 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15787 ave 15787 max 15787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320900 ave 320900 max 320900 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 = 320900 Ave neighs/atom = 117.202 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) = 9.467 | 9.467 | 9.467 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9180.1199 75.140348 150.67698 4.0365445 -1323.5221 0.33261517 -3970.8259 -0.072968077 -9180.1199 2.4885821 1096.9815 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15787 ave 15787 max 15787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 320900 ave 320900 max 320900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381972 ave 381972 max 381972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381972 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.5077/energy.out -9180.11985684473 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.5077/numatoms.out 2738 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.5077/mindistance.out 2.48858213231781 write_dump all cfg output/dump_072.5077/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_072.5077/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:36