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 42.280073092115764 -42.284122788650635 42.284122788650635 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -42.2841 0) to (42.2801 42.2841 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 42.284122788650635 INF INF units box lattice fcc 4.04969653487 orient x 10 -3 0 orient y 3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04258 5.04258 4.0497 create_atoms 1 region upper Created 438 atoms group upper type 1 438 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.698137929009748 0 0.3333333333333333 region lower block INF INF -42.284122788650635 0.0 INF INF units box lattice fcc 4.04969653487 orient x 10 3 0 orient y -3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04258 5.04258 4.0497 create_atoms 2 region lower Created 438 atoms group lower type 2 438 atoms in group lower displace_atoms lower move -4.698137929009748 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 = 12 23 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 20 atoms, new total = 856 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 = 12 23 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2858.6838 0 -2858.6838 851.14367 378 0 -2874.8083 0 -2874.8083 -7002.5466 Loop time of 1.25734 on 1 procs for 378 steps with 856 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2858.68376096 -2874.80826012 -2874.80826012 Force two-norm initial, final = 29.6539 1.35009e-05 Force max component initial, final = 7.73026 1.87212e-06 Final line search alpha, max atom move = 1 1.87212e-06 Iterations, force evaluations = 378 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 97.73 Neigh | 0.0026631 | 0.0026631 | 0.0026631 | 0.0 | 0.21 Comm | 0.014259 | 0.014259 | 0.014259 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01165 | | | 0.93 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85242 ave 85242 max 85242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85242 Ave neighs/atom = 99.5818 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -2874.8083 0 -2874.8083 -7002.5466 14479.899 1378 0 -2875.0297 0 -2875.0297 -989.34473 14375.193 Loop time of 3.53488 on 1 procs for 1000 steps with 856 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2874.80826012 -2875.02969286 -2875.02969287 Force two-norm initial, final = 84.0975 0.00927633 Force max component initial, final = 60.4861 0.00890215 Final line search alpha, max atom move = 0.112354 0.0010002 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.335 | 3.335 | 3.335 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 1.06 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1624 | | | 4.59 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5968 ave 5968 max 5968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81058 ave 81058 max 81058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81058 Ave neighs/atom = 94.6939 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 = 12 23 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2875.0297 0 -2875.0297 -989.34473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978 ave 5978 max 5978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86167 ave 86167 max 86167 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 = 86167 Ave neighs/atom = 100.662 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) = 4.639 | 4.639 | 4.639 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2875.0297 42.145062 84.568246 4.0332919 -989.34473 -0.22619836 -2966.8198 -0.98816351 -2875.0297 2.6132573 776.7168 Loop time of 0 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978 ave 5978 max 5978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86167 ave 86167 max 86167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101688 ave 101688 max 101688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101688 Ave neighs/atom = 118.794 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_033.3985/energy.out -2875.0296928723 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_033.3985/numatoms.out 856 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_033.3985/mindistance.out 2.61325727947424 write_dump all cfg output/dump_033.3985/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_033.3985/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04