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 54.14875664474324 -54.152781490127296 54.152781490127296 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -54.1528 0) to (54.1488 54.1528 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.152781490127296 INF INF units box lattice fcc 4.02484538406 orient x 10 -9 0 orient y 9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68412 5.68412 4.02485 create_atoms 1 region upper Created 726 atoms group upper type 1 726 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.054130821183169 0 0.3333333333333333 region lower block INF INF -54.152781490127296 0.0 INF INF units box lattice fcc 4.02484538406 orient x 10 9 0 orient y -9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68412 5.68412 4.02485 create_atoms 2 region lower Created 726 atoms group lower type 2 726 atoms in group lower displace_atoms lower move -6.054130821183169 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 28 atoms, new total = 1424 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3739.2729 0 -3739.2729 -3215.1195 287 0 -3760.1048 0 -3760.1048 -10481.056 Loop time of 1.82319 on 1 procs for 287 steps with 1424 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3739.27291639 -3760.10483405 -3760.10483405 Force two-norm initial, final = 12.9107 1.482e-05 Force max component initial, final = 2.7096 3.94887e-06 Final line search alpha, max atom move = 1 3.94887e-06 Iterations, force evaluations = 287 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7838 | 1.7838 | 1.7838 | 0.0 | 97.84 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.61 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01304 | | | 0.72 Nlocal: 1424 ave 1424 max 1424 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: 168397 ave 168397 max 168397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168397 Ave neighs/atom = 118.256 Neighbor list builds = 3 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -3760.1048 0 -3760.1048 -10481.056 23604.155 1287 0 -3760.7385 0 -3760.7385 -2916.133 23374.759 Loop time of 7.09283 on 1 procs for 1000 steps with 1424 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3760.10483405 -3760.73845375 -3760.73845375 Force two-norm initial, final = 177.362 0.0013719 Force max component initial, final = 135.829 0.000648223 Final line search alpha, max atom move = 0.579555 0.000375681 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8318 | 6.8318 | 6.8318 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04778 | 0.04778 | 0.04778 | 0.0 | 0.67 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2133 | | | 3.01 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168465 ave 168465 max 168465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168465 Ave neighs/atom = 118.304 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3760.7385 0 -3760.7385 -2916.133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168718 ave 168718 max 168718 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 = 168718 Ave neighs/atom = 118.482 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) = 5.184 | 5.184 | 5.184 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3760.7385 53.973408 108.30556 3.9986789 -2916.133 -0.0442873 -8748.3124 -0.042234553 -3760.7385 2.5884345 192.79415 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168718 ave 168718 max 168718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199760 ave 199760 max 199760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199760 Ave neighs/atom = 140.281 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.9744/energy.out -3760.73845375235 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.9744/numatoms.out 1424 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.9744/mindistance.out 2.58843446429068 write_dump all cfg output/dump_083.9744/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_083.9744/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08