LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 57.20380086890202 -57.20782571428608 57.20782571428608 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -57.2078 0) to (57.2038 57.2078 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.20782571428608 INF INF units box lattice fcc 4.02484538406 orient x 11 -9 0 orient y 9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66374 5.66374 4.02485 create_atoms 1 region upper Created 810 atoms group upper type 1 810 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.395701681598353 0 0.3333333333333333 region lower block INF INF -57.20782571428608 0.0 INF INF units box lattice fcc 4.02484538406 orient x 11 9 0 orient y -9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66374 5.66374 4.02485 create_atoms 2 region lower Created 810 atoms group lower type 2 810 atoms in group lower displace_atoms lower move -6.395701681598353 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 28 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 24 atoms, new total = 1596 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 28 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4190.7074 0 -4190.7074 -1746.1229 267 0 -4213.241 0 -4213.241 -6535.4744 Loop time of 1.88446 on 1 procs for 267 steps with 1596 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4190.70743965 -4213.24097891 -4213.24097891 Force two-norm initial, final = 15.9728 1.29594e-05 Force max component initial, final = 2.35024 2.83696e-06 Final line search alpha, max atom move = 1 2.83696e-06 Iterations, force evaluations = 267 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 98.08 Neigh | 0.0080709 | 0.0080709 | 0.0080709 | 0.0 | 0.43 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01391 | | | 0.74 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10214 ave 10214 max 10214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188753 ave 188753 max 188753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188753 Ave neighs/atom = 118.266 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267 0 -4213.241 0 -4213.241 -6535.4744 26342.654 1267 0 -4213.5626 0 -4213.5626 -1441.1764 26171.301 Loop time of 7.92488 on 1 procs for 1000 steps with 1596 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 = -4213.24097891 -4213.56260559 -4213.5626056 Force two-norm initial, final = 133.204 0.0133106 Force max component initial, final = 104.115 0.0104387 Final line search alpha, max atom move = 0.214575 0.0022399 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6372 | 7.6372 | 7.6372 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051732 | 0.051732 | 0.051732 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.236 | | | 2.98 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188708 ave 188708 max 188708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188708 Ave neighs/atom = 118.238 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 28 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) = 5.241 | 5.241 | 5.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4213.5626 0 -4213.5626 -1441.1764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188758 ave 188758 max 188758 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 = 188758 Ave neighs/atom = 118.269 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) = 5.241 | 5.241 | 5.241 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4213.5626 57.094807 114.41565 4.0062981 -1441.1764 -0.37921454 -4322.5138 -0.63610253 -4213.5626 2.5687412 413.17123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188758 ave 188758 max 188758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223704 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 140.165 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_078.5788/energy.out -4213.56260559756 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_078.5788/numatoms.out 1596 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_078.5788/mindistance.out 2.56874121048228 write_dump all cfg output/dump_078.5788/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_078.5788/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09