LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 36.4465250741179 -72.89707499361987 72.89707499361987 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -72.8971 0) to (36.4465 72.8971 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 72.89707499361987 INF INF units box lattice fcc 4.02484538406 orient x 9 -1 0 orient y 1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.4447 4.4447 4.02485 create_atoms 1 region upper Created 658 atoms group upper type 1 658 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.074923312161837 0 0.3333333333333333 region lower block INF INF -72.89707499361987 0.0 INF INF units box lattice fcc 4.02484538406 orient x 9 1 0 orient y -1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.4447 4.4447 4.02485 create_atoms 2 region lower Created 658 atoms group lower type 2 658 atoms in group lower displace_atoms lower move -4.074923312161837 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 9 35 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 16 atoms, new total = 1300 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 9 35 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3423.8622 0 -3423.8622 -1196.9597 735 0 -3432.4535 0 -3432.4535 -3985.5506 Loop time of 10.3058 on 1 procs for 735 steps with 1300 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3423.86221816 -3432.45349177 -3432.45349177 Force two-norm initial, final = 11.4077 2.02625e-05 Force max component initial, final = 2.71038 2.69785e-06 Final line search alpha, max atom move = 1 2.69785e-06 Iterations, force evaluations = 735 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 98.68 Neigh | 0.0041552 | 0.0041552 | 0.0041552 | 0.0 | 0.04 Comm | 0.080901 | 0.080901 | 0.080901 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05105 | | | 0.50 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154739 ave 154739 max 154739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154739 Ave neighs/atom = 119.03 Neighbor list builds = 1 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 735 0 -3432.4535 0 -3432.4535 -3985.5506 21386.781 1735 0 -3432.5108 0 -3432.5108 -1536.3802 21320.04 Loop time of 11.5241 on 1 procs for 1000 steps with 1300 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3432.45349177 -3432.51084704 -3432.51084704 Force two-norm initial, final = 51.6497 0.00540405 Force max component initial, final = 37.674 0.00507438 Final line search alpha, max atom move = 0.238782 0.00121167 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079107 | 0.079107 | 0.079107 | 0.0 | 0.69 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3925 | | | 3.41 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155150 ave 155150 max 155150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155150 Ave neighs/atom = 119.346 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 9 35 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) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3432.5108 0 -3432.5108 -1536.3802 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155326 ave 155326 max 155326 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 = 155326 Ave neighs/atom = 119.482 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) = 5.177 | 5.177 | 5.177 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3432.5108 36.395062 145.79415 4.0179587 -1536.3802 0.38079517 -4609.5102 -0.011046947 -3432.5108 2.6417414 259.47133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155326 ave 155326 max 155326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182952 ave 182952 max 182952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182952 Ave neighs/atom = 140.732 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_012.6804/energy.out -3432.51084704554 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_012.6804/numatoms.out 1300 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_012.6804/mindistance.out 2.64174141951272 write_dump all cfg output/dump_012.6804/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_012.6804/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:21