LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 67.06469438000968 -67.06874590636542 67.06874590636542 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -67.0687 0) to (67.0647 67.0687 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.06874590636542 INF INF units box lattice fcc 4.05152635574 orient x 15 -7 0 orient y 7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.38476 5.38476 4.05153 create_atoms 1 region upper Created 1098 atoms group upper type 1 1098 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.448825410761081 0 0.3333333333333333 region lower block INF INF -67.06874590636542 0.0 INF INF units box lattice fcc 4.05152635574 orient x 15 7 0 orient y -7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.38476 5.38476 4.05153 create_atoms 2 region lower Created 1098 atoms group lower type 2 1098 atoms in group lower displace_atoms lower move -7.448825410761081 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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 28 atoms, new total = 2168 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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) = 5.589 | 5.589 | 5.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7217.6387 0 -7217.6387 5671.2868 331 0 -7260.6661 0 -7260.6661 -2398.599 Loop time of 3.72624 on 1 procs for 331 steps with 2168 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7217.63873739 -7260.66611341 -7260.66611341 Force two-norm initial, final = 73.2257 2.89633e-05 Force max component initial, final = 16.3426 4.17878e-06 Final line search alpha, max atom move = 1 4.17878e-06 Iterations, force evaluations = 331 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6588 | 3.6588 | 3.6588 | 0.0 | 98.19 Neigh | 0.0053091 | 0.0053091 | 0.0053091 | 0.0 | 0.14 Comm | 0.03407 | 0.03407 | 0.03407 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02809 | | | 0.75 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12812 ave 12812 max 12812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242956 ave 242956 max 242956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242956 Ave neighs/atom = 112.065 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) = 5.589 | 5.589 | 5.589 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331 0 -7260.6661 0 -7260.6661 -2398.599 36447.085 1331 0 -7260.7221 0 -7260.7221 -414.9302 36373.039 Loop time of 11.7517 on 1 procs for 1000 steps with 2168 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7260.66611341 -7260.72210705 -7260.72210708 Force two-norm initial, final = 72.7807 0.0108328 Force max component initial, final = 58.179 0.00626669 Final line search alpha, max atom move = 0.251431 0.00157564 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093029 | 0.093029 | 0.093029 | 0.0 | 0.79 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4256 | | | 3.62 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12782 ave 12782 max 12782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243094 ave 243094 max 243094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243094 Ave neighs/atom = 112.128 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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) = 5.727 | 5.727 | 5.727 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7260.7221 0 -7260.7221 -414.9302 Loop time of 0 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12782 ave 12782 max 12782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243126 ave 243126 max 243126 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 = 243126 Ave neighs/atom = 112.143 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) = 5.727 | 5.727 | 5.727 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7260.7221 67.035485 134.13749 4.0450571 -414.9302 0.035280803 -1244.5503 -0.27559709 -7260.7221 2.6032 1331.2515 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12782 ave 12782 max 12782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243126 ave 243126 max 243126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287208 ave 287208 max 287208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287208 Ave neighs/atom = 132.476 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_050.0338/energy.out -7260.72210707433 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_050.0338/numatoms.out 2168 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_050.0338/mindistance.out 2.60319999056426 write_dump all cfg output/dump_050.0338/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_050.0338/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:15