LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 77.37514101530142 -77.37919101528354 77.37919101528354 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -77.3792 0) to (77.3751 77.3792 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 77.37919101528354 INF INF units box lattice fcc 4.04999998212 orient x 14 -13 0 orient y 13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72364 5.72364 4.05 create_atoms 1 region upper Created 1462 atoms group upper type 1 1462 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.59723792854426 0 0.3333333333333333 region lower block INF INF -77.37919101528354 0.0 INF INF units box lattice fcc 4.04999998212 orient x 14 13 0 orient y -13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72364 5.72364 4.05 create_atoms 2 region lower Created 1462 atoms group lower type 2 1462 atoms in group lower displace_atoms lower move -8.59723792854426 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 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 32 atoms, new total = 2892 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 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) = 9.986 | 9.986 | 9.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9671.7551 0 -9671.7551 -1135.0347 282 0 -9704.0506 0 -9704.0506 -6326.5582 Loop time of 4.22752 on 1 procs for 282 steps with 2892 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 = -9671.75514008 -9704.05064774 -9704.05064774 Force two-norm initial, final = 16.5893 6.65568e-06 Force max component initial, final = 2.49943 8.50261e-07 Final line search alpha, max atom move = 1 8.50261e-07 Iterations, force evaluations = 282 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1511 | 4.1511 | 4.1511 | 0.0 | 98.19 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 0.24 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03038 | | | 0.72 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16488 ave 16488 max 16488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338888 ave 338888 max 338888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338888 Ave neighs/atom = 117.181 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) = 9.986 | 9.986 | 9.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -9704.0506 0 -9704.0506 -6326.5582 48496.529 1282 0 -9704.4307 0 -9704.4307 -2162.7806 48238.868 Loop time of 15.3333 on 1 procs for 1000 steps with 2892 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9704.05064774 -9704.43070038 -9704.43070064 Force two-norm initial, final = 201.643 0.103738 Force max component initial, final = 143.533 0.0836917 Final line search alpha, max atom move = 0.027593 0.00230931 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.707 | 14.707 | 14.707 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 0.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5153 | | | 3.36 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339690 ave 339690 max 339690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339690 Ave neighs/atom = 117.459 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 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) = 9.499 | 9.499 | 9.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9704.4307 0 -9704.4307 -2162.7806 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339798 ave 339798 max 339798 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 = 339798 Ave neighs/atom = 117.496 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) = 9.499 | 9.499 | 9.499 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9704.4307 77.182488 154.75838 4.0385378 -2162.7806 -1.5483003 -6484.0216 -2.7718176 -9704.4307 2.5683701 282.22196 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339798 ave 339798 max 339798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404492 ave 404492 max 404492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404492 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.7578/energy.out -9704.43070064376 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.7578/numatoms.out 2892 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.7578/mindistance.out 2.5683701072576 write_dump all cfg output/dump_085.7578/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_085.7578/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:19