LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.0501806736 Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 region whole block 0 36.675945878488825 -73.35594193765125 73.35594193765125 0 4.0501806736 units box create_box 2 whole Created orthogonal box = (0 -73.3559 0) to (36.6759 73.3559 4.05018) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 73.35594193765125 INF INF units box lattice fcc 4.0501806736 orient x 9 -1 0 orient y 1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47268 4.47268 4.05018 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 -73.35594193765125 0.0 INF INF units box lattice fcc 4.0501806736 orient x 9 1 0 orient y -1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47268 4.47268 4.05018 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_Zhou_Johnson_Al__MO_131650261510_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.0250903368 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 -4641.9814 0 -4641.9814 -1009.7025 93 0 -4648.7686 0 -4648.7686 -1838.711 Loop time of 0.950368 on 1 procs for 93 steps with 1300 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4641.98143591 -4648.76859643 -4648.76859643 Force two-norm initial, final = 8.09148 0.0192059 Force max component initial, final = 2.07901 0.00285222 Final line search alpha, max atom move = 3.05176e-05 8.70428e-08 Iterations, force evaluations = 93 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93117 | 0.93117 | 0.93117 | 0.0 | 97.98 Neigh | 0.0044692 | 0.0044692 | 0.0044692 | 0.0 | 0.47 Comm | 0.0089805 | 0.0089805 | 0.0089805 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005752 | | | 0.61 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154620 ave 154620 max 154620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154620 Ave neighs/atom = 118.938 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 93 0 -4648.7686 0 -4648.7686 -1838.711 21793.2 96 0 -4648.7905 0 -4648.7905 -773.03099 21762.01 Loop time of 0.161011 on 1 procs for 3 steps with 1300 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4648.76859643 -4648.79052065 -4648.79052065 Force two-norm initial, final = 22.5466 0.218856 Force max component initial, final = 17.3651 0.169961 Final line search alpha, max atom move = 1.6929e-07 2.87727e-08 Iterations, force evaluations = 3 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1545 | 0.1545 | 0.1545 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005291 | | | 3.29 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154678 ave 154678 max 154678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154678 Ave neighs/atom = 118.983 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 -4648.7905 0 -4648.7905 -773.03099 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154711 ave 154711 max 154711 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 = 154711 Ave neighs/atom = 119.008 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 -4648.7905 36.640982 146.71188 4.0482433 -773.03099 12.501067 -2341.5517 9.9576952 -4648.7905 2.6015066 235.21535 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: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154711 ave 154711 max 154711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182280 ave 182280 max 182280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182280 Ave neighs/atom = 140.215 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_012.6804/energy.out -4648.79052065374 variable num_atoms equal "count(all)" print "${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 2.6015066175207 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: 0:00:01