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 60.88485006361494 -60.88890006359706 60.88890006359706 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -60.8889 0) to (60.8849 60.8889 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.88890006359706 INF INF units box lattice fcc 4.04999998212 orient x 15 -1 0 orient y 1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31043 4.31043 4.05 create_atoms 1 region upper Created 906 atoms group upper type 1 906 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.764983370267808 0 0.3333333333333333 region lower block INF INF -60.88890006359706 0.0 INF INF units box lattice fcc 4.04999998212 orient x 15 1 0 orient y -1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31043 4.31043 4.05 create_atoms 2 region lower Created 906 atoms group lower type 2 906 atoms in group lower displace_atoms lower move -6.764983370267808 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 = 15 30 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 = 1784 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 = 15 30 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) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5965.1541 0 -5965.1541 -1701.1119 237 0 -5981.4876 0 -5981.4876 -8551.1881 Loop time of 3.351 on 1 procs for 237 steps with 1784 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5965.15406568 -5981.48763879 -5981.48763879 Force two-norm initial, final = 10.383 1.45865e-06 Force max component initial, final = 2.28803 2.18227e-07 Final line search alpha, max atom move = 1 2.18227e-07 Iterations, force evaluations = 237 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2893 | 3.2893 | 3.2893 | 0.0 | 98.16 Neigh | 0.0046241 | 0.0046241 | 0.0046241 | 0.0 | 0.14 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03693 | | | 1.10 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11143 ave 11143 max 11143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209572 ave 209572 max 209572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209572 Ave neighs/atom = 117.473 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) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237 0 -5981.4876 0 -5981.4876 -8551.1881 30028.413 1237 0 -5981.9904 0 -5981.9904 -2416.8029 29793.538 Loop time of 13.5426 on 1 procs for 1000 steps with 1784 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5981.48763879 -5981.99044663 -5981.99044663 Force two-norm initial, final = 180.845 0.00351652 Force max component initial, final = 128.155 0.0026899 Final line search alpha, max atom move = 0.223978 0.000602477 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.852 | 12.852 | 12.852 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15974 | 0.15974 | 0.15974 | 0.0 | 1.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5307 | | | 3.92 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11138 ave 11138 max 11138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210013 ave 210013 max 210013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210013 Ave neighs/atom = 117.72 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 = 15 30 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) = 5.664 | 5.664 | 5.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5981.9904 0 -5981.9904 -2416.8029 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11152 ave 11152 max 11152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210152 ave 210152 max 210152 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 = 210152 Ave neighs/atom = 117.798 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) = 5.664 | 5.664 | 5.664 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5981.9904 60.645701 121.7778 4.0341675 -2416.8029 0.044286043 -7250.3088 -0.14408649 -5981.9904 2.5854176 349.40146 Loop time of 0 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11152 ave 11152 max 11152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210152 ave 210152 max 210152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249232 ave 249232 max 249232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249232 Ave neighs/atom = 139.704 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_007.6281/energy.out -5981.99044663027 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_007.6281/numatoms.out 1784 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_007.6281/mindistance.out 2.58541757365149 write_dump all cfg output/dump_007.6281/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_007.6281/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:17