LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 57.9837896848059 -57.98783944834384 57.98783944834384 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -57.9878 0) to (57.9838 57.9878 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.98783944834384 INF INF units box lattice fcc 4.04976353794 orient x 14 -3 0 orient y 3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 create_atoms 1 region upper Created 821 atoms group upper type 1 821 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.44301947847436 0 0.3333333333333333 region lower block INF INF -57.98783944834384 0.0 INF INF units box lattice fcc 4.04976353794 orient x 14 3 0 orient y -3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 create_atoms 2 region lower Created 821 atoms group lower type 2 821 atoms in group lower displace_atoms lower move -6.44301947847436 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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 22 atoms, new total = 1620 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5345.6455 0 -5345.6455 484.87142 137 0 -5361.2508 0 -5361.2508 -5021.448 Loop time of 1.71983 on 1 procs for 137 steps with 1620 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5345.64545561 -5361.25084462 -5361.25084462 Force two-norm initial, final = 19.4418 0.0142836 Force max component initial, final = 4.45072 0.00291934 Final line search alpha, max atom move = 6.10352e-05 1.78182e-07 Iterations, force evaluations = 137 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 98.16 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.63 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00946 | | | 0.55 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235873 ave 235873 max 235873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235873 Ave neighs/atom = 145.601 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -5361.2508 0 -5361.2508 -5021.448 27233.483 204 0 -5361.5218 0 -5361.5218 -312.03008 27062.096 Loop time of 0.891613 on 1 procs for 67 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5361.25084462 -5361.52175123 -5361.52175123 Force two-norm initial, final = 119.97 0.165763 Force max component initial, final = 87.573 0.152262 Final line search alpha, max atom move = 4.36541e-07 6.64684e-08 Iterations, force evaluations = 67 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86032 | 0.86032 | 0.86032 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055981 | 0.0055981 | 0.0055981 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0257 | | | 2.88 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10450 ave 10450 max 10450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236126 ave 236126 max 236126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236126 Ave neighs/atom = 145.757 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.631 | 5.631 | 5.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5361.5218 0 -5361.5218 -312.03008 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236651 ave 236651 max 236651 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 = 236651 Ave neighs/atom = 146.081 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) = 5.631 | 5.631 | 5.631 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5361.5218 57.766569 115.97568 4.03941 -312.03008 0.06656951 -945.1482 8.991407 -5361.5218 2.5748801 955.07114 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236651 ave 236651 max 236651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279634 ave 279634 max 279634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279634 Ave neighs/atom = 172.614 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_024.1895/energy.out -5361.52175122767 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_024.1895/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_024.1895/mindistance.out 2.57488005780081 write_dump all cfg output/dump_024.1895/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_024.1895/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02