LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 55.08182798836242 -55.08587768489729 55.08587768489729 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -55.0859 0) to (55.0818 55.0859 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 55.08587768489729 INF INF units box lattice fcc 4.04969653487 orient x 11 -8 0 orient y 8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65705 5.65705 4.0497 create_atoms 1 region upper Created 742 atoms group upper type 1 742 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.1206617289309495 0 0.3333333333333333 region lower block INF INF -55.08587768489729 0.0 INF INF units box lattice fcc 4.04969653487 orient x 11 8 0 orient y -8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65705 5.65705 4.0497 create_atoms 2 region lower Created 742 atoms group lower type 2 742 atoms in group lower displace_atoms lower move -6.1206617289309495 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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 24 atoms, new total = 1460 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4874.9429 0 -4874.9429 2893.1703 377 0 -4908.6552 0 -4908.6552 -6818.1062 Loop time of 2.38039 on 1 procs for 377 steps with 1460 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 = -4874.94287972 -4908.65517889 -4908.65517889 Force two-norm initial, final = 51.4494 1.10261e-05 Force max component initial, final = 13.9193 2.38305e-06 Final line search alpha, max atom move = 1 2.38305e-06 Iterations, force evaluations = 377 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3219 | 2.3219 | 2.3219 | 0.0 | 97.54 Neigh | 0.011929 | 0.011929 | 0.011929 | 0.0 | 0.50 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02109 | | | 0.89 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9130 ave 9130 max 9130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142887 ave 142887 max 142887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142887 Ave neighs/atom = 97.8678 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377 0 -4908.6552 0 -4908.6552 -6818.1062 24575.428 1377 0 -4908.9878 0 -4908.9878 -1234.4085 24410.746 Loop time of 6.50714 on 1 procs for 1000 steps with 1460 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 = -4908.65517889 -4908.9878333 -4908.98783331 Force two-norm initial, final = 133.755 0.00621 Force max component initial, final = 100.854 0.00438952 Final line search alpha, max atom move = 0.89093 0.00391075 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1572 | 6.1572 | 6.1572 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060785 | 0.060785 | 0.060785 | 0.0 | 0.93 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2892 | | | 4.44 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144050 ave 144050 max 144050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144050 Ave neighs/atom = 98.6644 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4908.9878 0 -4908.9878 -1234.4085 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149504 ave 149504 max 149504 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 = 149504 Ave neighs/atom = 102.4 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) = 5.169 | 5.169 | 5.169 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4908.9878 54.965112 110.17176 4.0311008 -1234.4085 0.28749132 -3703.2789 -0.2341131 -4908.9878 2.5987525 637.03579 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149504 ave 149504 max 149504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176352 ave 176352 max 176352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176352 Ave neighs/atom = 120.789 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.0547/energy.out -4908.98783330868 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.0547/numatoms.out 1460 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.0547/mindistance.out 2.59875246355228 write_dump all cfg output/dump_072.0547/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_072.0547/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08