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 62.868196474160754 -62.872246170695625 62.872246170695625 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -62.8722 0) to (62.8682 62.8722 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 62.872246170695625 INF INF units box lattice fcc 4.04969653487 orient x 15 -4 0 orient y 4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95641 4.95641 4.0497 create_atoms 1 region upper Created 966 atoms group upper type 1 966 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.985878613317011 0 0.3333333333333333 region lower block INF INF -62.872246170695625 0.0 INF INF units box lattice fcc 4.04969653487 orient x 15 4 0 orient y -4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95641 4.95641 4.0497 create_atoms 2 region lower Created 966 atoms group lower type 2 966 atoms in group lower displace_atoms lower move -6.985878613317011 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 = 17 34 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 28 atoms, new total = 1904 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 = 17 34 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) = 5.527 | 5.527 | 5.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6383.4511 0 -6383.4511 -588.69918 360 0 -6401.3478 0 -6401.3478 -5481.437 Loop time of 2.66147 on 1 procs for 360 steps with 1904 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 = -6383.45114995 -6401.3477859 -6401.3477859 Force two-norm initial, final = 26.8866 2.68753e-05 Force max component initial, final = 6.04919 5.94951e-06 Final line search alpha, max atom move = 1 5.94951e-06 Iterations, force evaluations = 360 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.605 | 2.605 | 2.605 | 0.0 | 97.88 Neigh | 0.0061359 | 0.0061359 | 0.0061359 | 0.0 | 0.23 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02403 | | | 0.90 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11291 ave 11291 max 11291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198122 ave 198122 max 198122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198122 Ave neighs/atom = 104.056 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) = 5.527 | 5.527 | 5.527 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360 0 -6401.3478 0 -6401.3478 -5481.437 32014.185 1360 0 -6401.652 0 -6401.652 -721.0999 31834.616 Loop time of 7.77884 on 1 procs for 1000 steps with 1904 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 = -6401.3477859 -6401.6520305 -6401.65203062 Force two-norm initial, final = 146.711 0.0305858 Force max component initial, final = 110.455 0.029834 Final line search alpha, max atom move = 0.0413418 0.00123339 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3898 | 7.3898 | 7.3898 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070705 | 0.070705 | 0.070705 | 0.0 | 0.91 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3183 | | | 4.09 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190453 ave 190453 max 190453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190453 Ave neighs/atom = 100.028 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 = 17 34 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) = 5.665 | 5.665 | 5.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6401.652 0 -6401.652 -721.0999 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200176 ave 200176 max 200176 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 = 200176 Ave neighs/atom = 105.134 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) = 5.665 | 5.665 | 5.665 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6401.652 62.745721 125.74449 4.034842 -721.0999 -1.4985642 -2161.4778 -0.32337331 -6401.652 2.5904136 1087.7176 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200176 ave 200176 max 200176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236476 ave 236476 max 236476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236476 Ave neighs/atom = 124.2 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_029.8628/energy.out -6401.65203061473 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_029.8628/numatoms.out 1904 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_029.8628/mindistance.out 2.59041355256201 write_dump all cfg output/dump_029.8628/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_029.8628/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10