LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 68.87594804758 -68.87999957393573 68.87999957393573 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -68.88 0) to (68.8759 68.88 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.87999957393573 INF INF units box lattice fcc 4.05152635574 orient x 15 -8 0 orient y 8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48148 5.48148 4.05153 create_atoms 1 region upper Created 1158 atoms group upper type 1 1158 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.65 0 0.3333333333333333 region lower block INF INF -68.87999957393573 0.0 INF INF units box lattice fcc 4.05152635574 orient x 15 8 0 orient y -8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48148 5.48148 4.05153 create_atoms 2 region lower Created 1158 atoms group lower type 2 1158 atoms in group lower displace_atoms lower move -7.65 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 18 35 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 34 atoms, new total = 2282 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 18 35 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) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7592.7054 0 -7592.7054 5268.9479 337 0 -7638.7852 0 -7638.7852 -3505.8964 Loop time of 3.90393 on 1 procs for 337 steps with 2282 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 = -7592.7053603 -7638.78524843 -7638.78524843 Force two-norm initial, final = 76.1384 7.37675e-06 Force max component initial, final = 14.7721 1.20814e-06 Final line search alpha, max atom move = 1 1.20814e-06 Iterations, force evaluations = 337 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8337 | 3.8337 | 3.8337 | 0.0 | 98.20 Neigh | 0.0063572 | 0.0063572 | 0.0063572 | 0.0 | 0.16 Comm | 0.035 | 0.035 | 0.035 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02891 | | | 0.74 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13318 ave 13318 max 13318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255558 ave 255558 max 255558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255558 Ave neighs/atom = 111.989 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -7638.7852 0 -7638.7852 -3505.8964 38442.302 1337 0 -7638.8701 0 -7638.8701 -1647.1128 38368.129 Loop time of 12.0782 on 1 procs for 1000 steps with 2282 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7638.78524843 -7638.87013342 -7638.87013418 Force two-norm initial, final = 76.0296 0.11389 Force max component initial, final = 72.3658 0.0872278 Final line search alpha, max atom move = 0.0223397 0.00194865 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091912 | 0.091912 | 0.091912 | 0.0 | 0.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4314 | | | 3.57 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13333 ave 13333 max 13333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255824 ave 255824 max 255824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255824 Ave neighs/atom = 112.105 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 18 35 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) = 5.753 | 5.753 | 5.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7638.8701 0 -7638.8701 -1647.1128 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13333 ave 13333 max 13333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255824 ave 255824 max 255824 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 = 255824 Ave neighs/atom = 112.105 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) = 5.753 | 5.753 | 5.753 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7638.8701 68.919079 137.76 4.0411784 -1647.1128 -3.6447417 -4940.0677 2.3741462 -7638.8701 2.6378671 1273.8499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13333 ave 13333 max 13333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255824 ave 255824 max 255824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302284 ave 302284 max 302284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302284 Ave neighs/atom = 132.465 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.1450/energy.out -7638.87013417659 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.1450/numatoms.out 2282 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.1450/mindistance.out 2.63786708797498 write_dump all cfg output/dump_056.1450/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_056.1450/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16