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 56.40574574243645 -56.40979543897132 56.40979543897132 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -56.4098 0) to (56.4057 56.4098 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.40979543897132 INF INF units box lattice fcc 4.04969653487 orient x 13 -5 0 orient y 5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.23352 5.23352 4.0497 create_atoms 1 region upper Created 778 atoms group upper type 1 778 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.267774724732854 0 0.3333333333333333 region lower block INF INF -56.40979543897132 0.0 INF INF units box lattice fcc 4.04969653487 orient x 13 5 0 orient y -5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.23352 5.23352 4.0497 create_atoms 2 region lower Created 778 atoms group lower type 2 778 atoms in group lower displace_atoms lower move -6.267774724732854 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 = 15 30 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 26 atoms, new total = 1530 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 = 15 30 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5120.141 0 -5120.141 660.38662 594 0 -5142.297 0 -5142.297 -5847.9092 Loop time of 4.44578 on 1 procs for 594 steps with 1530 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5120.14096632 -5142.29700599 -5142.29700599 Force two-norm initial, final = 34.7311 1.14885e-05 Force max component initial, final = 8.18425 3.05252e-06 Final line search alpha, max atom move = 1 3.05252e-06 Iterations, force evaluations = 594 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3222 | 4.3222 | 4.3222 | 0.0 | 97.22 Neigh | 0.012019 | 0.012019 | 0.012019 | 0.0 | 0.27 Comm | 0.061738 | 0.061738 | 0.061738 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04981 | | | 1.12 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150836 ave 150836 max 150836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150836 Ave neighs/atom = 98.5856 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 594 0 -5142.297 0 -5142.297 -5847.9092 25770.945 1594 0 -5142.5677 0 -5142.5677 -815.93261 25617.471 Loop time of 6.58078 on 1 procs for 1000 steps with 1530 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5142.29700599 -5142.56771118 -5142.56771124 Force two-norm initial, final = 125.232 0.065175 Force max component initial, final = 90.7892 0.0608082 Final line search alpha, max atom move = 0.0847781 0.00515521 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2468 | 6.2468 | 6.2468 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055897 | 0.055897 | 0.055897 | 0.0 | 0.85 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2781 | | | 4.23 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150143 ave 150143 max 150143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150143 Ave neighs/atom = 98.1327 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 = 15 30 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5142.5677 0 -5142.5677 -815.93261 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158773 ave 158773 max 158773 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 = 158773 Ave neighs/atom = 103.773 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) = 5.184 | 5.184 | 5.184 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5142.5677 56.265771 112.81959 4.035594 -815.93261 3.7936506 -2452.9775 1.3860093 -5142.5677 2.5761728 1032.2778 Loop time of 0 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158773 ave 158773 max 158773 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187660 ave 187660 max 187660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187660 Ave neighs/atom = 122.654 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_042.0750/energy.out -5142.5677112344 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_042.0750/numatoms.out 1530 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_042.0750/mindistance.out 2.57617281885563 write_dump all cfg output/dump_042.0750/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_042.0750/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11