LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 3.32812592387 Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 region whole block 0 40.075943082411094 -40.079271208334966 40.079271208334966 0 3.32812592387 units box create_box 2 whole Created orthogonal box = (0 -40.0793 0) to (40.0759 40.0793 3.32813) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.079271208334966 INF INF units box lattice fcc 3.32812592387 orient x 12 -1 0 orient y 1 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.59302 3.59302 3.32813 create_atoms 1 region upper Created 582 atoms group upper type 1 582 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.418717560456534 0 0.3333333333333333 region lower block INF INF -40.079271208334966 0.0 INF INF units box lattice fcc 3.32812592387 orient x 12 1 0 orient y -1 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 3.59302 3.59302 3.32813 create_atoms 2 region lower Created 582 atoms group lower type 2 582 atoms in group lower displace_atoms lower move -5.418717560456534 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial LennardJones612_UniversalShifted__MO_959249795837_002 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 1.66406296194 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 8 16 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 22 atoms, new total = 1142 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 8 16 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24577.449 0 -24577.449 462089.36 572 0 -25350.122 0 -25350.122 -196160.13 Loop time of 9.12408 on 1 procs for 572 steps with 1142 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24577.4486843 -25350.1216893 -25350.1216893 Force two-norm initial, final = 3229.85 0.000459671 Force max component initial, final = 1030.13 7.92454e-05 Final line search alpha, max atom move = 1 7.92454e-05 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9351 | 8.9351 | 8.9351 | 0.0 | 97.93 Neigh | 0.034756 | 0.034756 | 0.034756 | 0.0 | 0.38 Comm | 0.07988 | 0.07988 | 0.07988 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07431 | | | 0.81 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14847 ave 14847 max 14847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564031 ave 564031 max 564031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564031 Ave neighs/atom = 493.898 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 572 0 -25350.122 0 -25350.122 -196160.13 10691.369 1572 0 -25352.006 0 -25352.006 -76846.149 10649.224 Loop time of 16.9791 on 1 procs for 1000 steps with 1142 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -25350.1216893 -25352.0056289 -25352.0056289 Force two-norm initial, final = 1274.6 0.183532 Force max component initial, final = 1000.64 0.173595 Final line search alpha, max atom move = 0.0197215 0.00342356 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.263 | 16.263 | 16.263 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5862 | | | 3.45 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14848 ave 14848 max 14848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563921 ave 563921 max 563921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563921 Ave neighs/atom = 493.801 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 8 16 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) = 9.956 | 9.956 | 9.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -25352.006 0 -25352.006 -76846.149 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1142 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 | | 1.192e-06 | | |100.00 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14885 ave 14885 max 14885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564727 ave 564727 max 564727 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 = 564727 Ave neighs/atom = 494.507 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) = 9.956 | 9.956 | 9.956 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -25352.006 39.956316 80.158542 3.3249316 -76846.149 3.1612891 -230567.7 26.092367 -25352.006 2.1784453 206.6859 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14885 ave 14885 max 14885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564727 ave 564727 max 564727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624936 ave 624936 max 624936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624936 Ave neighs/atom = 547.229 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_009.5273/energy.out -25352.0056289469 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_009.5273/numatoms.out 1142 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_009.5273/mindistance.out 2.17844530528428 write_dump all cfg output/dump_009.5273/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_009.5273/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:26