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 41.69417770625819 -41.69822740279306 41.69822740279306 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -41.6982 0) to (41.6942 41.6982 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 41.69822740279306 INF INF units box lattice fcc 4.04969653487 orient x 9 -5 0 orient y 5 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.50678 5.50678 4.0497 create_atoms 1 region upper Created 425 atoms group upper type 1 425 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.63303356344415 0 0.3333333333333333 region lower block INF INF -41.69822740279306 0.0 INF INF units box lattice fcc 4.04969653487 orient x 9 5 0 orient y -5 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.50678 5.50678 4.0497 create_atoms 2 region lower Created 425 atoms group lower type 2 425 atoms in group lower displace_atoms lower move -4.63303356344415 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 = 11 22 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 16 atoms, new total = 834 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 = 11 22 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) = 4.493 | 4.493 | 4.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2779.7966 0 -2779.7966 3680.7611 354 0 -2801.201 0 -2801.201 -6577.3523 Loop time of 1.78756 on 1 procs for 354 steps with 834 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2779.79662335 -2801.2009666 -2801.2009666 Force two-norm initial, final = 39.4492 1.64255e-05 Force max component initial, final = 11.1395 4.63769e-06 Final line search alpha, max atom move = 1 4.63769e-06 Iterations, force evaluations = 354 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.725 | 1.725 | 1.725 | 0.0 | 96.50 Neigh | 0.007834 | 0.007834 | 0.007834 | 0.0 | 0.44 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02808 | | | 1.57 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80997 ave 80997 max 80997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80997 Ave neighs/atom = 97.1187 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) = 4.493 | 4.493 | 4.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 354 0 -2801.201 0 -2801.201 -6577.3523 14081.389 1354 0 -2801.4018 0 -2801.4018 -780.35004 13983.95 Loop time of 4.51407 on 1 procs for 1000 steps with 834 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2801.2009666 -2801.40184078 -2801.40184079 Force two-norm initial, final = 79.1689 0.00613949 Force max component initial, final = 59.0692 0.00467543 Final line search alpha, max atom move = 0.818475 0.00382672 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2342 | 4.2342 | 4.2342 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07403 | 0.07403 | 0.07403 | 0.0 | 1.64 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2059 | | | 4.56 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81405 ave 81405 max 81405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81405 Ave neighs/atom = 97.6079 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 = 11 22 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) = 4.631 | 4.631 | 4.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2801.4018 0 -2801.4018 -780.35004 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84464 ave 84464 max 84464 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 = 84464 Ave neighs/atom = 101.276 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) = 4.631 | 4.631 | 4.631 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2801.4018 41.597676 83.396455 4.0310038 -780.35004 0.44211826 -2342.0254 0.53320318 -2801.4018 2.5923791 702.99742 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84464 ave 84464 max 84464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99336 ave 99336 max 99336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99336 Ave neighs/atom = 119.108 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_058.1092/energy.out -2801.40184078667 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_058.1092/numatoms.out 834 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_058.1092/mindistance.out 2.59237906845514 write_dump all cfg output/dump_058.1092/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_058.1092/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06