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 21.80828325915647 -43.620616214847814 43.620616214847814 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -43.6206 0) to (21.8083 43.6206 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 43.620616214847814 INF INF units box lattice fcc 4.04969653487 orient x 5 -2 0 orient y 2 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.26407 5.26407 4.0497 create_atoms 1 region upper Created 234 atoms group upper type 1 234 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.4233241632105265 0 0.3333333333333333 region lower block INF INF -43.620616214847814 0.0 INF INF units box lattice fcc 4.04969653487 orient x 5 2 0 orient y -2 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.26407 5.26407 4.0497 create_atoms 2 region lower Created 234 atoms group lower type 2 234 atoms in group lower displace_atoms lower move -2.4233241632105265 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 = 6 23 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 10 atoms, new total = 458 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 = 6 23 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1519.863 0 -1519.863 10057.645 375 0 -1538.6143 0 -1538.6143 -3925.96 Loop time of 1.03815 on 1 procs for 375 steps with 458 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1519.86298713 -1538.6142745 -1538.6142745 Force two-norm initial, final = 41.5487 3.04699e-06 Force max component initial, final = 11.9594 5.91352e-07 Final line search alpha, max atom move = 1 5.91352e-07 Iterations, force evaluations = 375 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 98.16 Neigh | 0.0032902 | 0.0032902 | 0.0032902 | 0.0 | 0.32 Comm | 0.0091717 | 0.0091717 | 0.0091717 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006669 | | | 0.64 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48126 ave 48126 max 48126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48126 Ave neighs/atom = 105.079 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -1538.6143 0 -1538.6143 -3925.96 7704.8777 1375 0 -1538.662 0 -1538.662 -2.5688973 7668.8638 Loop time of 2.32253 on 1 procs for 1000 steps with 458 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1538.6142745 -1538.66196984 -1538.66196983 Force two-norm initial, final = 29.0763 0.00030424 Force max component initial, final = 21.5088 0.000236723 Final line search alpha, max atom move = 1 0.000236723 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1898 | 2.1898 | 2.1898 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03552 | 0.03552 | 0.03552 | 0.0 | 1.53 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09721 | | | 4.19 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49306 ave 49306 max 49306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49306 Ave neighs/atom = 107.655 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 = 6 23 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1538.662 0 -1538.662 -2.5688973 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50000 ave 50000 max 50000 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 = 50000 Ave neighs/atom = 109.17 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) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1538.662 21.768584 87.241232 4.0381184 -2.5688973 0.049365966 -7.7919189 0.035861089 -1538.662 2.5766567 350.17733 Loop time of 0 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50000 ave 50000 max 50000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57964 ave 57964 max 57964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57964 Ave neighs/atom = 126.559 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_043.6028/energy.out -1538.66196983498 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_043.6028/numatoms.out 458 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_043.6028/mindistance.out 2.57665671576299 write_dump all cfg output/dump_043.6028/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_043.6028/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03