LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 54.03387619869348 -54.037926208942494 54.037926208942494 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -54.0379 0) to (54.0339 54.0379 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.037926208942494 INF INF units box lattice fcc 4.05001024902 orient x 13 -3 0 orient y 3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.85698 4.85698 4.05001 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 -54.037926208942494 0.0 INF INF units box lattice fcc 4.05001024902 orient x 13 3 0 orient y -3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.85698 4.85698 4.05001 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_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 15 29 2 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 15 29 2 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) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4736.6356 0 -4736.6356 2131.5354 401 0 -4756.401 0 -4756.401 -3943.5373 Loop time of 2.73568 on 1 procs for 401 steps with 1408 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4736.63562977 -4756.40104929 -4756.40104929 Force two-norm initial, final = 28.5336 1.75035e-05 Force max component initial, final = 5.71165 3.80895e-06 Final line search alpha, max atom move = 1 3.80895e-06 Iterations, force evaluations = 401 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6653 | 2.6653 | 2.6653 | 0.0 | 97.43 Neigh | 0.0088978 | 0.0088978 | 0.0088978 | 0.0 | 0.33 Comm | 0.040806 | 0.040806 | 0.040806 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02068 | | | 0.76 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128033 ave 128033 max 128033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128033 Ave neighs/atom = 90.9325 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) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 401 0 -4756.401 0 -4756.401 -3943.5373 23651.077 1401 0 -4756.5408 0 -4756.5408 -373.79772 23538.994 Loop time of 6.0961 on 1 procs for 1000 steps with 1408 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4756.40104929 -4756.54075096 -4756.54075135 Force two-norm initial, final = 80.1712 0.0969104 Force max component initial, final = 59.9939 0.0711349 Final line search alpha, max atom move = 0.045316 0.00322355 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7859 | 5.7859 | 5.7859 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055895 | 0.055895 | 0.055895 | 0.0 | 0.92 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2543 | | | 4.17 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125103 ave 125103 max 125103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125103 Ave neighs/atom = 88.8516 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 15 29 2 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) = 5.157 | 5.157 | 5.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4756.5408 0 -4756.5408 -373.79772 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: 8857 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138789 ave 138789 max 138789 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 = 138789 Ave neighs/atom = 98.5717 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) = 5.157 | 5.157 | 5.157 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4756.5408 53.859796 108.07585 4.0438452 -373.79772 -4.1709046 -1112.3878 -4.8344126 -4756.5408 2.5340012 894.59481 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138789 ave 138789 max 138789 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164756 ave 164756 max 164756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164756 Ave neighs/atom = 117.014 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.9892/energy.out -4756.54075135289 variable num_atoms equal "count(all)" print "${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 2.53400118389632 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: 0:00:08