LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 52.74373429886806 -52.747779558626895 52.747779558626895 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -52.7478 0) to (52.7437 52.7478 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.747779558626895 INF INF units box lattice fcc 4.04525975883 orient x 11 -7 0 orient y 7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.58463 5.58463 4.04526 create_atoms 1 region upper Created 681 atoms group upper type 1 681 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.8672821646823845 0 0.3333333333333333 region lower block INF INF -52.747779558626895 0.0 INF INF units box lattice fcc 4.04525975883 orient x 11 7 0 orient y -7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.58463 5.58463 4.04526 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -5.8672821646823845 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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 22 atoms, new total = 1340 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4541.768 0 -4541.768 -1467.2778 197 0 -4555.5153 0 -4555.5153 -6089.0384 Loop time of 1.60893 on 1 procs for 197 steps with 1340 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4541.76797965 -4555.51528536 -4555.51528536 Force two-norm initial, final = 17.2986 1.55969e-05 Force max component initial, final = 3.80307 2.71894e-06 Final line search alpha, max atom move = 1 2.71894e-06 Iterations, force evaluations = 197 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 98.41 Neigh | 0.003475 | 0.003475 | 0.003475 | 0.0 | 0.22 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01003 | | | 0.62 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8920 ave 8920 max 8920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159491 ave 159491 max 159491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159491 Ave neighs/atom = 119.023 Neighbor list builds = 1 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) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -4555.5153 0 -4555.5153 -6089.0384 22508.755 1197 0 -4555.7895 0 -4555.7895 -1215.5851 22370.94 Loop time of 8.52427 on 1 procs for 1000 steps with 1340 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4555.51528536 -4555.78954212 -4555.78954214 Force two-norm initial, final = 110.771 0.00969991 Force max component initial, final = 92.6638 0.00924903 Final line search alpha, max atom move = 0.107409 0.000993433 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2222 | 8.2222 | 8.2222 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.64 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2473 | | | 2.90 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8940 ave 8940 max 8940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159181 ave 159181 max 159181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159181 Ave neighs/atom = 118.792 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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) = 5.167 | 5.167 | 5.167 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4555.7895 0 -4555.7895 -1215.5851 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8955 ave 8955 max 8955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159543 ave 159543 max 159543 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 = 159543 Ave neighs/atom = 119.062 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) = 5.167 | 5.167 | 5.167 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4555.7895 52.695637 105.49556 4.0241615 -1215.5851 -0.66179903 -3646.292 0.19846399 -4555.7895 2.4130152 831.83875 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8955 ave 8955 max 8955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159543 ave 159543 max 159543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188776 ave 188776 max 188776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188776 Ave neighs/atom = 140.878 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_064.9424/energy.out -4555.78954213735 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_064.9424/numatoms.out 1340 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_064.9424/mindistance.out 2.41301517448245 write_dump all cfg output/dump_064.9424/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_064.9424/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10