LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 3.32812592387 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 region whole block 0 37.209579017263046 -37.21290714318692 37.21290714318692 0 3.32812592387 units box create_box 2 whole Created orthogonal box = (0 -37.2129 0) to (37.2096 37.2129 3.32813) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 37.21290714318692 INF INF units box lattice fcc 3.32812592387 orient x 11 -2 0 orient y 2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.8698 3.8698 3.32813 create_atoms 1 region upper Created 502 atoms group upper type 1 502 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.031152949374526 0 0.3333333333333333 region lower block INF INF -37.21290714318692 0.0 INF INF units box lattice fcc 3.32812592387 orient x 11 2 0 orient y -2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.8698 3.8698 3.32813 create_atoms 2 region lower Created 502 atoms group lower type 2 502 atoms in group lower displace_atoms lower move -5.031152949374526 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial LennardJones612_UniversalShifted__MO_959249795837_002 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 1.66406296194 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 8 15 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 = 984 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 8 15 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) = 6.21 | 6.21 | 6.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21151.468 0 -21151.468 475327.55 273 0 -21771.307 0 -21771.307 -97072.555 Loop time of 3.55031 on 1 procs for 273 steps with 984 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21151.4675467 -21771.3072757 -21771.3072757 Force two-norm initial, final = 2306.57 0.00027854 Force max component initial, final = 595.205 5.31783e-05 Final line search alpha, max atom move = 1 5.31783e-05 Iterations, force evaluations = 273 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5041 | 3.5041 | 3.5041 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01871 | | | 0.53 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13906 ave 13906 max 13906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 484216 ave 484216 max 484216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484216 Ave neighs/atom = 492.089 Neighbor list builds = 0 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) = 6.21 | 6.21 | 6.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -21771.307 0 -21771.307 -97072.555 9216.7562 960 0 -21771.962 0 -21771.962 -19263.307 9193.1132 Loop time of 8.94866 on 1 procs for 687 steps with 984 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21771.3072757 -21771.9615123 -21771.9615123 Force two-norm initial, final = 705.265 0.00786041 Force max component initial, final = 531.539 0.00594022 Final line search alpha, max atom move = 0.293229 0.00174184 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6028 | 8.6028 | 8.6028 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089782 | 0.089782 | 0.089782 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2561 | | | 2.86 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12876 ave 12876 max 12876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485212 ave 485212 max 485212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485212 Ave neighs/atom = 493.102 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 7 15 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) = 6.34 | 6.34 | 6.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -21771.962 0 -21771.962 -19263.307 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12883 ave 12883 max 12883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485416 ave 485416 max 485416 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 = 485416 Ave neighs/atom = 493.309 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) = 6.34 | 6.34 | 6.34 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -21771.962 37.176412 74.425814 3.3225502 -19263.307 -1.0343393 -57789.683 0.79469849 -21771.962 2.1607341 491.7564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12883 ave 12883 max 12883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485416 ave 485416 max 485416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536656 ave 536656 max 536656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536656 Ave neighs/atom = 545.382 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_020.6097/energy.out -21771.9615122848 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_020.6097/numatoms.out 984 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_020.6097/mindistance.out 2.16073408333879 write_dump all cfg output/dump_020.6097/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_020.6097/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12