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 68.76941590011002 -68.77346115986884 68.77346115986884 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -68.7735 0) to (68.7694 68.7735 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.77346115986884 INF INF units box lattice fcc 4.04525975883 orient x 15 -8 0 orient y 8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.473 5.473 4.04526 create_atoms 1 region upper Created 1158 atoms group upper type 1 1158 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.65 0 0.3333333333333333 region lower block INF INF -68.77346115986884 0.0 INF INF units box lattice fcc 4.04525975883 orient x 15 8 0 orient y -8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.473 5.473 4.04526 create_atoms 2 region lower Created 1158 atoms group lower type 2 1158 atoms in group lower displace_atoms lower move -7.65 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 = 17 33 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 34 atoms, new total = 2282 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 = 17 33 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7743.3783 0 -7743.3783 -1719.8411 358 0 -7761.2258 0 -7761.2258 -5527.8752 Loop time of 5.08798 on 1 procs for 358 steps with 2282 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7743.37830804 -7761.22577158 -7761.22577158 Force two-norm initial, final = 19.945 1.01341e-07 Force max component initial, final = 3.86743 1.17813e-08 Final line search alpha, max atom move = 1 1.17813e-08 Iterations, force evaluations = 358 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0068 | 5.0068 | 5.0068 | 0.0 | 98.40 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 0.29 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03003 | | | 0.59 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13668 ave 13668 max 13668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269607 ave 269607 max 269607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269607 Ave neighs/atom = 118.145 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) = 5.64 | 5.64 | 5.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358 0 -7761.2258 0 -7761.2258 -5527.8752 38264.199 1358 0 -7761.5565 0 -7761.5565 -1500.4164 38069.642 Loop time of 15.6584 on 1 procs for 1000 steps with 2282 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7761.22577158 -7761.55654379 -7761.5565438 Force two-norm initial, final = 156.491 0.0082115 Force max component initial, final = 132.624 0.00642474 Final line search alpha, max atom move = 0.239499 0.00153872 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095804 | 0.095804 | 0.095804 | 0.0 | 0.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4508 | | | 2.88 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13698 ave 13698 max 13698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269496 ave 269496 max 269496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269496 Ave neighs/atom = 118.096 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 = 17 33 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) = 5.778 | 5.778 | 5.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7761.5565 0 -7761.5565 -1500.4164 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13698 ave 13698 max 13698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269855 ave 269855 max 269855 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 = 269855 Ave neighs/atom = 118.254 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) = 5.778 | 5.778 | 5.778 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7761.5565 68.7357 137.54692 4.0266655 -1500.4164 0.2702551 -4501.5859 0.066512867 -7761.5565 2.5762679 1183.1293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13698 ave 13698 max 13698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269855 ave 269855 max 269855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320776 ave 320776 max 320776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320776 Ave neighs/atom = 140.568 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.1450/energy.out -7761.55654379471 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.1450/numatoms.out 2282 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.1450/mindistance.out 2.57626791266935 write_dump all cfg output/dump_056.1450/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_056.1450/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20