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 59.820069766373344 -59.82412129272908 59.82412129272908 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -59.8241 0) to (59.8201 59.8241 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.82412129272908 INF INF units box lattice fcc 4.05152635574 orient x 13 -7 0 orient y 7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48808 5.48808 4.05153 create_atoms 1 region upper Created 874 atoms group upper type 1 874 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.64417037710503 0 0.3333333333333333 region lower block INF INF -59.82412129272908 0.0 INF INF units box lattice fcc 4.05152635574 orient x 13 7 0 orient y -7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48808 5.48808 4.05153 create_atoms 2 region lower Created 874 atoms group lower type 2 874 atoms in group lower displace_atoms lower move -6.64417037710503 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 = 16 31 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 = 1722 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 = 16 31 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5730.5249 0 -5730.5249 5412.149 312 0 -5765.0592 0 -5765.0592 -3418.8097 Loop time of 4.86985 on 1 procs for 312 steps with 1722 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5730.52486664 -5765.05920142 -5765.05920142 Force two-norm initial, final = 61.6238 7.71901e-06 Force max component initial, final = 14.1569 2.09722e-06 Final line search alpha, max atom move = 1 2.09722e-06 Iterations, force evaluations = 312 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8037 | 4.8037 | 4.8037 | 0.0 | 98.64 Neigh | 0.005707 | 0.005707 | 0.005707 | 0.0 | 0.12 Comm | 0.038995 | 0.038995 | 0.038995 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02146 | | | 0.44 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193187 ave 193187 max 193187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193187 Ave neighs/atom = 112.188 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312 0 -5765.0592 0 -5765.0592 -3418.8097 28998.258 1312 0 -5765.1385 0 -5765.1385 -832.90506 28921.102 Loop time of 15.6141 on 1 procs for 1000 steps with 1722 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5765.05920142 -5765.13849905 -5765.13849906 Force two-norm initial, final = 75.8991 0.00523016 Force max component initial, final = 62.1938 0.00310418 Final line search alpha, max atom move = 0.08553 0.000265501 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.901 | 14.901 | 14.901 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088645 | 0.088645 | 0.088645 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6243 | | | 4.00 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193237 ave 193237 max 193237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193237 Ave neighs/atom = 112.217 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 = 16 31 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) = 5.249 | 5.249 | 5.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5765.1385 0 -5765.1385 -832.90506 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193253 ave 193253 max 193253 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 = 193253 Ave neighs/atom = 112.226 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) = 5.249 | 5.249 | 5.249 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5765.1385 59.796765 119.64824 4.0423213 -832.90506 0.171899 -2498.9257 0.038589261 -5765.1385 2.6116273 1179.3982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193253 ave 193253 max 193253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227920 ave 227920 max 227920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227920 Ave neighs/atom = 132.358 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.6015/energy.out -5765.13849905601 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.6015/numatoms.out 1722 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.6015/mindistance.out 2.61162731756635 write_dump all cfg output/dump_056.6015/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_056.6015/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20