LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 23.615351768089546 -47.23475353559496 47.23475353559496 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -47.2348 0) to (23.6154 47.2348 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 47.23475353559496 INF INF units box lattice fcc 4.04999941587 orient x 5 -3 0 orient y 3 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.55655 5.55655 4.05 create_atoms 1 region upper Created 274 atoms group upper type 1 274 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.623928352680385 0 0.3333333333333333 region lower block INF INF -47.23475353559496 0.0 INF INF units box lattice fcc 4.04999941587 orient x 5 3 0 orient y -3 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.55655 5.55655 4.05 create_atoms 2 region lower Created 274 atoms group lower type 2 274 atoms in group lower displace_atoms lower move -2.623928352680385 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 22 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 12 atoms, new total = 536 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 22 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) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1787.7282 0 -1787.7282 -2500.7605 269 0 -1795.023 0 -1795.023 -6143.0696 Loop time of 0.832294 on 1 procs for 269 steps with 536 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1787.72820082 -1795.02300758 -1795.02300758 Force two-norm initial, final = 7.85211 7.90655e-06 Force max component initial, final = 2.08401 1.19773e-06 Final line search alpha, max atom move = 1 1.19773e-06 Iterations, force evaluations = 269 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81439 | 0.81439 | 0.81439 | 0.0 | 97.85 Neigh | 0.0046909 | 0.0046909 | 0.0046909 | 0.0 | 0.56 Comm | 0.0076952 | 0.0076952 | 0.0076952 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005518 | | | 0.66 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79927 ave 79927 max 79927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79927 Ave neighs/atom = 149.118 Neighbor list builds = 3 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -1795.023 0 -1795.023 -6143.0696 9035.2678 1269 0 -1795.1373 0 -1795.1373 -869.14428 8974.2858 Loop time of 3.278 on 1 procs for 1000 steps with 536 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 = -1795.02300758 -1795.1373246 -1795.1373246 Force two-norm initial, final = 47.2569 9.67047e-05 Force max component initial, final = 34.884 7.83382e-05 Final line search alpha, max atom move = 1 7.83382e-05 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1429 | 3.1429 | 3.1429 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1081 | | | 3.30 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5267 ave 5267 max 5267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79978 ave 79978 max 79978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79978 Ave neighs/atom = 149.213 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 22 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1795.1373 0 -1795.1373 -869.14428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5296 ave 5296 max 5296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80088 ave 80088 max 80088 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 = 80088 Ave neighs/atom = 149.418 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) = 4.601 | 4.601 | 4.601 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1795.1373 23.549183 94.469507 4.0339676 -869.14428 0.0056683529 -2607.4246 -0.013930325 -1795.1373 2.5323199 406.06757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5296 ave 5296 max 5296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80088 ave 80088 max 80088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92740 ave 92740 max 92740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92740 Ave neighs/atom = 173.022 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_061.9275/energy.out -1795.13732460207 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_061.9275/numatoms.out 536 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_061.9275/mindistance.out 2.53231989434677 write_dump all cfg output/dump_061.9275/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_061.9275/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04