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 34.83950549692634 -69.6830610041017 69.6830610041017 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -69.6831 0) to (34.8395 69.6831 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 69.6830610041017 INF INF units box lattice fcc 4.05001024902 orient x 7 -5 0 orient y 5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64965 5.64965 4.05001 create_atoms 1 region upper Created 594 atoms group upper type 1 594 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.871046370169182 0 0.3333333333333333 region lower block INF INF -69.6830610041017 0.0 INF INF units box lattice fcc 4.05001024902 orient x 7 5 0 orient y -5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64965 5.64965 4.05001 create_atoms 2 region lower Created 594 atoms group lower type 2 594 atoms in group lower displace_atoms lower move -3.871046370169182 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 = 10 37 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 18 atoms, new total = 1170 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 = 10 37 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3942.982 0 -3942.982 528.3037 340 0 -3956.1069 0 -3956.1069 -5775.9116 Loop time of 1.48717 on 1 procs for 340 steps with 1170 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3942.98199801 -3956.10690751 -3956.10690751 Force two-norm initial, final = 18.9626 2.60976e-05 Force max component initial, final = 6.57541 6.31405e-06 Final line search alpha, max atom move = 1 6.31405e-06 Iterations, force evaluations = 340 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 97.22 Neigh | 0.0094643 | 0.0094643 | 0.0094643 | 0.0 | 0.64 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01491 | | | 1.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7786 ave 7786 max 7786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105652 ave 105652 max 105652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105652 Ave neighs/atom = 90.3009 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -3956.1069 0 -3956.1069 -5775.9116 19664.609 1340 0 -3956.2691 0 -3956.2691 -1601.7852 19556.178 Loop time of 4.60579 on 1 procs for 1000 steps with 1170 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3956.10690751 -3956.2691093 -3956.26910936 Force two-norm initial, final = 78.3932 0.0214111 Force max component initial, final = 59.8119 0.0113179 Final line search alpha, max atom move = 0.0583276 0.000660149 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3625 | 4.3625 | 4.3625 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044628 | 0.044628 | 0.044628 | 0.0 | 0.97 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1986 | | | 4.31 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106928 ave 106928 max 106928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106928 Ave neighs/atom = 91.3915 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 = 10 37 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3956.2691 0 -3956.2691 -1601.7852 Loop time of 0 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7635 ave 7635 max 7635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111381 ave 111381 max 111381 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 = 111381 Ave neighs/atom = 95.1974 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) = 5.118 | 5.118 | 5.118 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3956.2691 34.813751 139.36612 4.0306579 -1601.7852 -0.88579183 -4803.5469 -0.92281344 -3956.2691 2.5448572 466.434 Loop time of 0 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7635 ave 7635 max 7635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111381 ave 111381 max 111381 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131820 ave 131820 max 131820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131820 Ave neighs/atom = 112.667 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_071.0754/energy.out -3956.26910935827 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_071.0754/numatoms.out 1170 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_071.0754/mindistance.out 2.54485717572255 write_dump all cfg output/dump_071.0754/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_071.0754/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06