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 72.10279690676757 -72.10684660330243 72.10684660330243 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -72.1068 0) to (72.1028 72.1068 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 72.10684660330243 INF INF units box lattice fcc 4.04969653487 orient x 14 -11 0 orient y 11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68634 5.68634 4.0497 create_atoms 1 region upper Created 1270 atoms group upper type 1 1270 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.012022216644183 0 0.3333333333333333 region lower block INF INF -72.10684660330243 0.0 INF INF units box lattice fcc 4.04969653487 orient x 14 11 0 orient y -11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68634 5.68634 4.0497 create_atoms 2 region lower Created 1270 atoms group lower type 2 1270 atoms in group lower displace_atoms lower move -8.012022216644183 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 = 19 38 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 = 2514 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 = 19 38 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) = 9.495 | 9.495 | 9.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8419.6191 0 -8419.6191 2399.5743 600 0 -8457.419 0 -8457.419 -4335.3178 Loop time of 8.39378 on 1 procs for 600 steps with 2514 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8419.61906559 -8457.41897949 -8457.41897949 Force two-norm initial, final = 49.784 4.9357e-08 Force max component initial, final = 8.35162 1.13097e-08 Final line search alpha, max atom move = 1 1.13097e-08 Iterations, force evaluations = 600 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2326 | 8.2326 | 8.2326 | 0.0 | 98.08 Neigh | 0.030757 | 0.030757 | 0.030757 | 0.0 | 0.37 Comm | 0.073875 | 0.073875 | 0.073875 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05652 | | | 0.67 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14296 ave 14296 max 14296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249771 ave 249771 max 249771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249771 Ave neighs/atom = 99.352 Neighbor list builds = 2 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) = 9.495 | 9.495 | 9.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 600 0 -8457.419 0 -8457.419 -4335.3178 42109.598 1600 0 -8457.6524 0 -8457.6524 -768.40556 41926.902 Loop time of 12.3218 on 1 procs for 1000 steps with 2514 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8457.41897949 -8457.65243446 -8457.65243469 Force two-norm initial, final = 145.802 0.0854329 Force max component initial, final = 110.196 0.0762963 Final line search alpha, max atom move = 0.0390972 0.00298297 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.89 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5015 | | | 4.07 Nlocal: 2514 ave 2514 max 2514 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: 258832 ave 258832 max 258832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258832 Ave neighs/atom = 102.956 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 = 19 38 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) = 9.008 | 9.008 | 9.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8457.6524 0 -8457.6524 -768.40556 Loop time of 0 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263440 ave 263440 max 263440 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 = 263440 Ave neighs/atom = 104.789 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) = 9.008 | 9.008 | 9.008 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8457.6524 72.005267 144.21369 4.0375881 -768.40556 1.2923099 -2309.4158 2.9068359 -8457.6524 2.6014933 628.11141 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263440 ave 263440 max 263440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311420 ave 311420 max 311420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311420 Ave neighs/atom = 123.874 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_076.3145/energy.out -8457.65243468643 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_076.3145/numatoms.out 2514 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_076.3145/mindistance.out 2.60149327982728 write_dump all cfg output/dump_076.3145/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_076.3145/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20