LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 32.449340883341385 -64.90270661206684 64.90270661206684 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -64.9027 0) to (32.4493 64.9027 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 64.90270661206684 INF INF units box lattice fcc 4.02484538406 orient x 7 -4 0 orient y 4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49143 5.49143 4.02485 create_atoms 1 region upper Created 521 atoms group upper type 1 521 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.628015986734347 0 0.3333333333333333 region lower block INF INF -64.90270661206684 0.0 INF INF units box lattice fcc 4.02484538406 orient x 7 4 0 orient y -4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49143 5.49143 4.02485 create_atoms 2 region lower Created 521 atoms group lower type 2 521 atoms in group lower displace_atoms lower move -3.628015986734347 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 8 32 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 11 atoms, new total = 1031 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 8 32 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2709.419 0 -2709.419 -204.39122 272 0 -2720.6615 0 -2720.6615 -2738.6878 Loop time of 1.39397 on 1 procs for 272 steps with 1031 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 = -2709.41895103 -2720.66148467 -2720.66148467 Force two-norm initial, final = 15.3935 1.91649e-05 Force max component initial, final = 3.87065 6.2889e-06 Final line search alpha, max atom move = 1 6.2889e-06 Iterations, force evaluations = 272 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3714 | 1.3714 | 1.3714 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012193 | 0.012193 | 0.012193 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01033 | | | 0.74 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122338 ave 122338 max 122338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122338 Ave neighs/atom = 118.66 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272 0 -2720.6615 0 -2720.6615 -2738.6878 16953.052 1272 0 -2720.7252 0 -2720.7252 114.17574 16891.389 Loop time of 5.45967 on 1 procs for 1000 steps with 1031 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 = -2720.66148467 -2720.72516436 -2720.72516436 Force two-norm initial, final = 47.8335 0.00556898 Force max component initial, final = 36.944 0.004975 Final line search alpha, max atom move = 0.946294 0.00470781 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2473 | 5.2473 | 5.2473 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041456 | 0.041456 | 0.041456 | 0.0 | 0.76 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1709 | | | 3.13 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122542 ave 122542 max 122542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122542 Ave neighs/atom = 118.857 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 8 32 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2720.7252 0 -2720.7252 114.17574 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122568 ave 122568 max 122568 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 = 122568 Ave neighs/atom = 118.883 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) = 5.111 | 5.111 | 5.111 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2720.7252 32.411669 129.80541 4.0148669 114.17574 -0.082185597 343.08014 -0.47071678 -2720.7252 2.5238727 574.80921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122568 ave 122568 max 122568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144106 ave 144106 max 144106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144106 Ave neighs/atom = 139.773 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_059.4898/energy.out -2720.72516436301 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_059.4898/numatoms.out 1031 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_059.4898/mindistance.out 2.52387266538061 write_dump all cfg output/dump_059.4898/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_059.4898/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06