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 48.93266940994084 -48.936719106475714 48.936719106475714 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -48.9367 0) to (48.9327 48.9367 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.936719106475714 INF INF units box lattice fcc 4.04969653487 orient x 11 -5 0 orient y 5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36248 5.36248 4.0497 create_atoms 1 region upper Created 585 atoms group upper type 1 585 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.437370688117558 0 0.3333333333333333 region lower block INF INF -48.936719106475714 0.0 INF INF units box lattice fcc 4.04969653487 orient x 11 5 0 orient y -5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36248 5.36248 4.0497 create_atoms 2 region lower Created 585 atoms group lower type 2 585 atoms in group lower displace_atoms lower move -5.437370688117558 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 = 13 26 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 = 1150 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 = 13 26 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3842.367 0 -3842.367 1253.7808 413 0 -3863.8635 0 -3863.8635 -5430.0625 Loop time of 1.77 on 1 procs for 413 steps with 1150 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3842.36701299 -3863.86354005 -3863.86354005 Force two-norm initial, final = 40.562 1.413e-05 Force max component initial, final = 8.62472 2.9812e-06 Final line search alpha, max atom move = 1 2.9812e-06 Iterations, force evaluations = 413 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 97.62 Neigh | 0.005286 | 0.005286 | 0.005286 | 0.0 | 0.30 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01768 | | | 1.00 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7527 ave 7527 max 7527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113701 ave 113701 max 113701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113701 Ave neighs/atom = 98.8704 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 413 0 -3863.8635 0 -3863.8635 -5430.0625 19394.841 1413 0 -3864.038 0 -3864.038 -762.62092 19287.593 Loop time of 4.46094 on 1 procs for 1000 steps with 1150 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3863.86354005 -3864.03803583 -3864.03803613 Force two-norm initial, final = 87.589 0.0370888 Force max component initial, final = 62.6734 0.0327209 Final line search alpha, max atom move = 0.0550302 0.00180064 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2311 | 4.2311 | 4.2311 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 0.94 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1881 | | | 4.22 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114952 ave 114952 max 114952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114952 Ave neighs/atom = 99.9583 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 = 13 26 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) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3864.038 0 -3864.038 -762.62092 Loop time of 0 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7488 ave 7488 max 7488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119613 ave 119613 max 119613 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 = 119613 Ave neighs/atom = 104.011 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) = 5.098 | 5.098 | 5.098 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3864.038 48.797963 97.873438 4.0384202 -762.62092 -2.7105706 -2283.9203 -1.2318963 -3864.038 2.6116719 906.3078 Loop time of 0 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7488 ave 7488 max 7488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119613 ave 119613 max 119613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140940 ave 140940 max 140940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140940 Ave neighs/atom = 122.557 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_048.8879/energy.out -3864.03803613381 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_048.8879/numatoms.out 1150 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_048.8879/mindistance.out 2.61167187435121 write_dump all cfg output/dump_048.8879/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_048.8879/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06