LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 66.9611418309626 -66.96518710148007 66.96518710148007 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -66.9652 0) to (66.9611 66.9652 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.96518710148007 INF INF units box lattice fcc 4.04527051747 orient x 15 -7 0 orient y 7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.37644 5.37644 4.04527 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 -66.96518710148007 0.0 INF INF units box lattice fcc 4.04527051747 orient x 15 7 0 orient y -7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.37644 5.37644 4.04527 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_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7358.9389 0 -7358.9389 -1190.2463 286 0 -7375.2124 0 -7375.2124 -4476.0299 Loop time of 6.96413 on 1 procs for 286 steps with 2168 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7358.93894555 -7375.21236876 -7375.21236876 Force two-norm initial, final = 19.359 4.6218e-06 Force max component initial, final = 4.25481 8.31806e-07 Final line search alpha, max atom move = 1 8.31806e-07 Iterations, force evaluations = 286 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8646 | 6.8646 | 6.8646 | 0.0 | 98.57 Neigh | 0.024631 | 0.024631 | 0.024631 | 0.0 | 0.35 Comm | 0.038632 | 0.038632 | 0.038632 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03628 | | | 0.52 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16834 ave 16834 max 16834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393054 ave 393054 max 393054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393054 Ave neighs/atom = 181.298 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -7375.2124 0 -7375.2124 -4476.0299 36278.515 1286 0 -7375.4629 0 -7375.4629 -615.24603 36100.109 Loop time of 24.1991 on 1 procs for 1000 steps with 2168 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7375.21236876 -7375.46287462 -7375.46287466 Force two-norm initial, final = 139.177 0.0256109 Force max component initial, final = 106.876 0.0179741 Final line search alpha, max atom move = 0.227459 0.00408838 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7108 | | | 2.94 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16876 ave 16876 max 16876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388988 ave 388988 max 388988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388988 Ave neighs/atom = 179.423 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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) = 9.751 | 9.751 | 9.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7375.4629 0 -7375.4629 -615.24603 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: 16876 ave 16876 max 16876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401950 ave 401950 max 401950 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 = 401950 Ave neighs/atom = 185.401 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) = 9.751 | 9.751 | 9.751 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7375.4629 66.848805 133.93037 4.0321417 -615.24603 -0.79638119 -1844.4608 -0.48093347 -7375.4629 2.4977941 1171.1794 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: 16876 ave 16876 max 16876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401950 ave 401950 max 401950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468760 ave 468760 max 468760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468760 Ave neighs/atom = 216.218 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_050.0338/energy.out -7375.46287465915 variable num_atoms equal "count(all)" print "${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 2.4977941352453 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: 0:00:31