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 52.80158278093067 -52.805632477465544 52.805632477465544 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -52.8056 0) to (52.8016 52.8056 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.805632477465544 INF INF units box lattice fcc 4.04969653487 orient x 11 -7 0 orient y 7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59076 5.59076 4.0497 create_atoms 1 region upper Created 681 atoms group upper type 1 681 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.8672821646823845 0 0.3333333333333333 region lower block INF INF -52.805632477465544 0.0 INF INF units box lattice fcc 4.04969653487 orient x 11 7 0 orient y -7 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59076 5.59076 4.0497 create_atoms 2 region lower Created 681 atoms group lower type 2 681 atoms in group lower displace_atoms lower move -5.8672821646823845 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 = 14 28 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 22 atoms, new total = 1340 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 = 14 28 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) = 5.003 | 5.003 | 5.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4482.4671 0 -4482.4671 723.13908 336 0 -4504.003 0 -4504.003 -6950.3244 Loop time of 2.68666 on 1 procs for 336 steps with 1340 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4482.46710267 -4504.0029579 -4504.0029579 Force two-norm initial, final = 34.2868 1.03034e-05 Force max component initial, final = 7.60746 3.10097e-06 Final line search alpha, max atom move = 1 3.10097e-06 Iterations, force evaluations = 336 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6229 | 2.6229 | 2.6229 | 0.0 | 97.63 Neigh | 0.02455 | 0.02455 | 0.02455 | 0.0 | 0.91 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01797 | | | 0.67 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130019 ave 130019 max 130019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130019 Ave neighs/atom = 97.0291 Neighbor list builds = 2 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) = 5.003 | 5.003 | 5.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -4504.003 0 -4504.003 -6950.3244 22582.898 1336 0 -4504.3358 0 -4504.3358 -1129.6858 22424.359 Loop time of 6.42676 on 1 procs for 1000 steps with 1340 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4504.0029579 -4504.33581526 -4504.33581544 Force two-norm initial, final = 127.942 0.0519411 Force max component initial, final = 96.0815 0.0481379 Final line search alpha, max atom move = 0.0822807 0.00396082 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1042 | 6.1042 | 6.1042 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064521 | 0.064521 | 0.064521 | 0.0 | 1.00 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2581 | | | 4.02 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130411 ave 130411 max 130411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130411 Ave neighs/atom = 97.3216 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 = 14 28 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) = 5.141 | 5.141 | 5.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4504.3358 0 -4504.3358 -1129.6858 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137804 ave 137804 max 137804 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 = 137804 Ave neighs/atom = 102.839 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) = 5.141 | 5.141 | 5.141 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4504.3358 52.682673 105.61126 4.0303428 -1129.6858 3.4316107 -3393.7331 1.2441069 -4504.3358 2.5867993 841.5798 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137804 ave 137804 max 137804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162524 ave 162524 max 162524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162524 Ave neighs/atom = 121.287 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_064.9424/energy.out -4504.33581543523 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_064.9424/numatoms.out 1340 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_064.9424/mindistance.out 2.5867992989131 write_dump all cfg output/dump_064.9424/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_064.9424/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09