LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 54.483094684878104 -54.487144381412975 54.487144381412975 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -54.4871 0) to (54.4831 54.4871 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.487144381412975 INF INF units box lattice fcc 4.04969653487 orient x 10 -9 0 orient y 9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71922 5.71922 4.0497 create_atoms 1 region upper Created 726 atoms group upper type 1 726 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.054130821183169 0 0.3333333333333333 region lower block INF INF -54.487144381412975 0.0 INF INF units box lattice fcc 4.04969653487 orient x 10 9 0 orient y -9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71922 5.71922 4.0497 create_atoms 2 region lower Created 726 atoms group lower type 2 726 atoms in group lower displace_atoms lower move -6.054130821183169 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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 28 atoms, new total = 1424 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4769.7026 0 -4769.7026 -2050.3416 337 0 -4789.7917 0 -4789.7917 -10659.262 Loop time of 1.79318 on 1 procs for 337 steps with 1424 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4769.70263615 -4789.79169358 -4789.79169358 Force two-norm initial, final = 23.0475 2.71087e-06 Force max component initial, final = 4.86743 3.38199e-07 Final line search alpha, max atom move = 1 3.38199e-07 Iterations, force evaluations = 337 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7457 | 1.7457 | 1.7457 | 0.0 | 97.35 Neigh | 0.011235 | 0.011235 | 0.011235 | 0.0 | 0.63 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01756 | | | 0.98 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8956 ave 8956 max 8956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130224 ave 130224 max 130224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130224 Ave neighs/atom = 91.4494 Neighbor list builds = 3 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -4789.7917 0 -4789.7917 -10659.262 24044.087 1337 0 -4790.5054 0 -4790.5054 -2592.1665 23798.736 Loop time of 5.72834 on 1 procs for 1000 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4789.79169358 -4790.50544489 -4790.50544492 Force two-norm initial, final = 190.348 0.0174472 Force max component initial, final = 144.664 0.0168235 Final line search alpha, max atom move = 0.205157 0.00345146 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4224 | 5.4224 | 5.4224 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053693 | 0.053693 | 0.053693 | 0.0 | 0.94 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2522 | | | 4.40 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971 ave 8971 max 8971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129585 ave 129585 max 129585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129585 Ave neighs/atom = 91.0007 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4790.5054 0 -4790.5054 -2592.1665 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971 ave 8971 max 8971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141141 ave 141141 max 141141 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 = 141141 Ave neighs/atom = 99.1159 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) = 5.162 | 5.162 | 5.162 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4790.5054 54.323809 108.97429 4.0201257 -2592.1665 -1.1292812 -7775.101 -0.26923314 -4790.5054 2.6285954 199.2446 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8971 ave 8971 max 8971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141141 ave 141141 max 141141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167048 ave 167048 max 167048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167048 Ave neighs/atom = 117.309 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.9744/energy.out -4790.50544491733 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.9744/numatoms.out 1424 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.9744/mindistance.out 2.62859535164919 write_dump all cfg output/dump_083.9744/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_083.9744/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07