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 53.28950914905542 -53.29356067541116 53.29356067541116 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -53.2936 0) to (53.2895 53.2936 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.29356067541116 INF INF units box lattice fcc 4.05152635574 orient x 13 -2 0 orient y 2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.62048 4.62048 4.05153 create_atoms 1 region upper Created 694 atoms group upper type 1 694 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.918825897084657 0 0.3333333333333333 region lower block INF INF -53.29356067541116 0.0 INF INF units box lattice fcc 4.05152635574 orient x 13 2 0 orient y -2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.62048 4.62048 4.05153 create_atoms 2 region lower Created 694 atoms group lower type 2 694 atoms in group lower displace_atoms lower move -5.918825897084657 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 = 14 27 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 24 atoms, new total = 1364 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 = 14 27 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) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4537.549 0 -4537.549 4996.1536 409 0 -4562.476 0 -4562.476 -3579.8284 Loop time of 3.33269 on 1 procs for 409 steps with 1364 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4537.5490457 -4562.47602267 -4562.47602267 Force two-norm initial, final = 58.7832 2.5302e-05 Force max component initial, final = 19.06 4.15997e-06 Final line search alpha, max atom move = 1 4.15997e-06 Iterations, force evaluations = 409 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2668 | 3.2668 | 3.2668 | 0.0 | 98.02 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.10 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03492 | | | 1.05 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8761 ave 8761 max 8761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152962 ave 152962 max 152962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152962 Ave neighs/atom = 112.142 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) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 409 0 -4562.476 0 -4562.476 -3579.8284 23012.57 1409 0 -4562.5523 0 -4562.5523 -582.72506 22940.194 Loop time of 7.59684 on 1 procs for 1000 steps with 1364 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 = -4562.47602267 -4562.55231477 -4562.55231481 Force two-norm initial, final = 68.5006 0.0217603 Force max component initial, final = 49.0275 0.0152156 Final line search alpha, max atom move = 0.167994 0.00255612 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2508 | 7.2508 | 7.2508 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061137 | 0.061137 | 0.061137 | 0.0 | 0.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2849 | | | 3.75 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153036 ave 153036 max 153036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153036 Ave neighs/atom = 112.196 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 = 14 27 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) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4562.5523 0 -4562.5523 -582.72506 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153105 ave 153105 max 153105 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 = 153105 Ave neighs/atom = 112.247 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) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4562.5523 53.203427 106.58712 4.0453188 -582.72506 -0.68170519 -1748.5545 1.0610519 -4562.5523 2.634588 819.72111 Loop time of 0 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153105 ave 153105 max 153105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180224 ave 180224 max 180224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180224 Ave neighs/atom = 132.129 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_017.4923/energy.out -4562.55231481476 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_017.4923/numatoms.out 1364 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_017.4923/mindistance.out 2.63458798758847 write_dump all cfg output/dump_017.4923/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_017.4923/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11