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 60.881295528180054 -60.885345291718 60.885345291718 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -60.8853 0) to (60.8813 60.8853 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.885345291718 INF INF units box lattice fcc 4.04976353794 orient x 15 -1 0 orient y 1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31018 4.31018 4.04976 create_atoms 1 region upper Created 906 atoms group upper type 1 906 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.764983370267808 0 0.3333333333333333 region lower block INF INF -60.885345291718 0.0 INF INF units box lattice fcc 4.04976353794 orient x 15 1 0 orient y -1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31018 4.31018 4.04976 create_atoms 2 region lower Created 906 atoms group lower type 2 906 atoms in group lower displace_atoms lower move -6.764983370267808 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 = 15 29 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 28 atoms, new total = 1784 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 = 15 29 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5896.3465 0 -5896.3465 -1479.2065 121 0 -5909.7051 0 -5909.7051 -7744.9455 Loop time of 2.07101 on 1 procs for 121 steps with 1784 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5896.34649143 -5909.70513258 -5909.70513258 Force two-norm initial, final = 10.3922 0.00274605 Force max component initial, final = 2.81727 0.000284265 Final line search alpha, max atom move = 0.000976562 2.77603e-07 Iterations, force evaluations = 121 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0399 | 2.0399 | 2.0399 | 0.0 | 98.50 Neigh | 0.010561 | 0.010561 | 0.010561 | 0.0 | 0.51 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009608 | | | 0.46 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11568 ave 11568 max 11568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256575 ave 256575 max 256575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256575 Ave neighs/atom = 143.82 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) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -5909.7051 0 -5909.7051 -7744.9455 30023.154 143 0 -5910.2754 0 -5910.2754 -1226.4385 29761.685 Loop time of 0.852184 on 1 procs for 22 steps with 1784 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5909.70513258 -5910.27541588 -5910.27541588 Force two-norm initial, final = 182.126 0.244521 Force max component initial, final = 130.935 0.237392 Final line search alpha, max atom move = 1.30259e-07 3.09223e-08 Iterations, force evaluations = 22 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80349 | 0.80349 | 0.80349 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028532 | 0.0028532 | 0.0028532 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04584 | | | 5.38 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12306 ave 12306 max 12306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257964 ave 257964 max 257964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257964 Ave neighs/atom = 144.599 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 29 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5910.2754 0 -5910.2754 -1226.4385 Loop time of 0 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12381 ave 12381 max 12381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259274 ave 259274 max 259274 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 = 259274 Ave neighs/atom = 145.333 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) = 5.677 | 5.677 | 5.677 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5910.2754 60.578134 121.77069 4.0345848 -1226.4385 12.715995 -3693.4288 1.3973102 -5910.2754 2.6071991 235.24741 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12381 ave 12381 max 12381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259274 ave 259274 max 259274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306568 ave 306568 max 306568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306568 Ave neighs/atom = 171.843 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_007.6281/energy.out -5910.2754158776 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_007.6281/numatoms.out 1784 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_007.6281/mindistance.out 2.60719905613351 write_dump all cfg output/dump_007.6281/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_007.6281/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03