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 45.27698370107333 -45.2810333976082 45.2810333976082 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -45.281 0) to (45.277 45.281 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.2810333976082 INF INF units box lattice fcc 4.04969653487 orient x 11 -2 0 orient y 2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70881 4.70881 4.0497 create_atoms 1 region upper Created 502 atoms group upper type 1 502 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.031152949374526 0 0.3333333333333333 region lower block INF INF -45.2810333976082 0.0 INF INF units box lattice fcc 4.04969653487 orient x 11 2 0 orient y -2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70881 4.70881 4.0497 create_atoms 2 region lower Created 502 atoms group lower type 2 502 atoms in group lower displace_atoms lower move -5.031152949374526 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 = 12 24 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 20 atoms, new total = 984 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 = 12 24 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) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3293.8137 0 -3293.8137 -344.82734 495 0 -3305.8204 0 -3305.8204 -6786.4478 Loop time of 3.04142 on 1 procs for 495 steps with 984 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3293.81372524 -3305.82040812 -3305.82040812 Force two-norm initial, final = 24.3302 2.37506e-05 Force max component initial, final = 6.02635 5.87714e-06 Final line search alpha, max atom move = 1 5.87714e-06 Iterations, force evaluations = 495 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9647 | 2.9647 | 2.9647 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0385 | | | 1.27 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6636 ave 6636 max 6636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108907 ave 108907 max 108907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108907 Ave neighs/atom = 110.678 Neighbor list builds = 0 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) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press Volume 495 0 -3305.8204 0 -3305.8204 -6786.4478 16605.283 1495 0 -3306.0636 0 -3306.0636 -941.14541 16488.459 Loop time of 7.26919 on 1 procs for 1000 steps with 984 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3305.82040812 -3306.06362939 -3306.06362939 Force two-norm initial, final = 93.6558 0.00414241 Force max component initial, final = 69.9081 0.0036742 Final line search alpha, max atom move = 0.218871 0.000804177 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9027 | 6.9027 | 6.9027 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.56 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.326 | | | 4.48 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6666 ave 6666 max 6666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96116 ave 96116 max 96116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96116 Ave neighs/atom = 97.6789 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 = 12 24 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) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3306.0636 0 -3306.0636 -941.14541 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6666 ave 6666 max 6666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101193 ave 101193 max 101193 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 = 101193 Ave neighs/atom = 102.838 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) = 5.06 | 5.06 | 5.06 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3306.0636 45.16013 90.562067 4.0316104 -941.14541 -0.35609944 -2823.1397 0.05956967 -3306.0636 2.5504724 710.58538 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6666 ave 6666 max 6666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101193 ave 101193 max 101193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119192 ave 119192 max 119192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119192 Ave neighs/atom = 121.13 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_020.6097/energy.out -3306.06362939361 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_020.6097/numatoms.out 984 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_020.6097/mindistance.out 2.55047243736885 write_dump all cfg output/dump_020.6097/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_020.6097/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10