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 53.69813502417805 -53.70215986956211 53.70215986956211 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -53.7022 0) to (53.6981 53.7022 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.70215986956211 INF INF units box lattice fcc 4.02484538406 orient x 13 -3 0 orient y 3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.8268 4.8268 4.02485 create_atoms 1 region upper Created 714 atoms group upper type 1 714 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.003748828856851 0 0.3333333333333333 region lower block INF INF -53.70215986956211 0.0 INF INF units box lattice fcc 4.02484538406 orient x 13 3 0 orient y -3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.8268 4.8268 4.02485 create_atoms 2 region lower Created 714 atoms group lower type 2 714 atoms in group lower displace_atoms lower move -6.003748828856851 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 = 13 26 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 20 atoms, new total = 1408 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 = 13 26 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3696.1147 0 -3696.1147 -949.03685 279 0 -3713.0413 0 -3713.0413 -3547.0634 Loop time of 2.80943 on 1 procs for 279 steps with 1408 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3696.11474886 -3713.04132894 -3713.04132894 Force two-norm initial, final = 16.5217 6.82109e-06 Force max component initial, final = 3.31588 1.72127e-06 Final line search alpha, max atom move = 1 1.72127e-06 Iterations, force evaluations = 279 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7548 | 2.7548 | 2.7548 | 0.0 | 98.05 Neigh | 0.008548 | 0.008548 | 0.008548 | 0.0 | 0.30 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01551 | | | 0.55 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165829 ave 165829 max 165829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165829 Ave neighs/atom = 117.776 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -3713.0413 0 -3713.0413 -3547.0634 23212.94 1279 0 -3713.1769 0 -3713.1769 -30.894052 23108.549 Loop time of 13.9047 on 1 procs for 1000 steps with 1408 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3713.04132894 -3713.17692181 -3713.17692181 Force two-norm initial, final = 80.7555 0.00651847 Force max component initial, final = 63.853 0.00449235 Final line search alpha, max atom move = 0.362076 0.00162657 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085865 | 0.085865 | 0.085865 | 0.0 | 0.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4618 | | | 3.32 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165791 ave 165791 max 165791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165791 Ave neighs/atom = 117.749 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 = 13 26 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3713.1769 0 -3713.1769 -30.894052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165839 ave 165839 max 165839 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 = 165839 Ave neighs/atom = 117.783 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) = 5.18 | 5.18 | 5.18 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3713.1769 53.632016 107.40432 4.0116849 -30.894052 -0.13996477 -92.231743 -0.31044786 -3713.1769 2.5025147 911.7218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165839 ave 165839 max 165839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196408 ave 196408 max 196408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196408 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.9892/energy.out -3713.17692181467 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_025.9892/numatoms.out 1408 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_025.9892/mindistance.out 2.50251472268591 write_dump all cfg output/dump_025.9892/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_025.9892/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16