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 66.42493854751594 -66.42898854749805 66.42898854749805 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.42898854749805 INF INF units box lattice fcc 4.04999998212 orient x 13 -10 0 orient y 10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67946 5.67946 4.05 create_atoms 1 region upper Created 1078 atoms group upper type 1 1078 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.380548760085527 0 0.3333333333333333 region lower block INF INF -66.42898854749805 0.0 INF INF units box lattice fcc 4.04999998212 orient x 13 10 0 orient y -10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67946 5.67946 4.05 create_atoms 2 region lower Created 1078 atoms group lower type 2 1078 atoms in group lower displace_atoms lower move -7.380548760085527 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 = 17 33 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 28 atoms, new total = 2128 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 = 17 33 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) = 5.602 | 5.602 | 5.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.7556 0 -7105.7556 -1225.958 534 0 -7136.29 0 -7136.29 -6803.4358 Loop time of 11.6866 on 1 procs for 534 steps with 2128 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7105.75561391 -7136.29002352 -7136.29002352 Force two-norm initial, final = 16.926 1.00008e-05 Force max component initial, final = 3.36781 1.64483e-06 Final line search alpha, max atom move = 1 1.64483e-06 Iterations, force evaluations = 534 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 97.13 Neigh | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.92 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1087 | | | 0.93 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13997 ave 13997 max 13997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250013 ave 250013 max 250013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250013 Ave neighs/atom = 117.487 Neighbor list builds = 9 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) = 9.053 | 9.053 | 9.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 534 0 -7136.29 0 -7136.29 -6803.4358 35741.586 1534 0 -7136.7302 0 -7136.7302 -1598.1114 35503.674 Loop time of 20.4301 on 1 procs for 1000 steps with 2128 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7136.29002352 -7136.73018564 -7136.73018564 Force two-norm initial, final = 185.954 0.0048934 Force max component initial, final = 133.374 0.0048418 Final line search alpha, max atom move = 0.114795 0.000555814 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8282 | | | 4.05 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249911 ave 249911 max 249911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249911 Ave neighs/atom = 117.439 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 = 16 33 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) = 8.814 | 8.814 | 8.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.7302 0 -7136.7302 -1598.1114 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250019 ave 250019 max 250019 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 = 250019 Ave neighs/atom = 117.49 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) = 8.814 | 8.814 | 8.814 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7136.7302 66.221733 132.85798 4.0353864 -1598.1114 -0.0084082182 -4794.5434 0.21770786 -7136.7302 2.5760796 608.51228 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250019 ave 250019 max 250019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297000 ave 297000 max 297000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297000 Ave neighs/atom = 139.568 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.1372/energy.out -7136.73018564206 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.1372/numatoms.out 2128 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.1372/mindistance.out 2.5760796139745 write_dump all cfg output/dump_075.1372/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_075.1372/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:32