LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 34.798732784454785 -69.60151083942704 69.60151083942704 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -69.6015 0) to (34.7987 69.6015 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 69.60151083942704 INF INF units box lattice fcc 4.04527051747 orient x 7 -5 0 orient y 5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64304 5.64304 4.04527 create_atoms 1 region upper Created 594 atoms group upper type 1 594 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.871046370169182 0 0.3333333333333333 region lower block INF INF -69.60151083942704 0.0 INF INF units box lattice fcc 4.04527051747 orient x 7 5 0 orient y -5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64304 5.64304 4.04527 create_atoms 2 region lower Created 594 atoms group lower type 2 594 atoms in group lower displace_atoms lower move -3.871046370169182 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 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 18 atoms, new total = 1170 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 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) = 5.426 | 5.426 | 5.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3970.7974 0 -3970.7974 -1481.2563 406 0 -3979.0184 0 -3979.0184 -4440.9436 Loop time of 3.99129 on 1 procs for 406 steps with 1170 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3970.79743964 -3979.01841026 -3979.01841026 Force two-norm initial, final = 13.2213 8.59296e-08 Force max component initial, final = 4.70083 1.44861e-08 Final line search alpha, max atom move = 1 1.44861e-08 Iterations, force evaluations = 406 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9247 | 3.9247 | 3.9247 | 0.0 | 98.33 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.27 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02064 | | | 0.52 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214958 ave 214958 max 214958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214958 Ave neighs/atom = 183.725 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) = 5.426 | 5.426 | 5.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406 0 -3979.0184 0 -3979.0184 -4440.9436 19595.649 1406 0 -3979.1383 0 -3979.1383 -1039.3367 19511.855 Loop time of 10.5536 on 1 procs for 1000 steps with 1170 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 = -3979.01841026 -3979.13833513 -3979.13833513 Force two-norm initial, final = 67.4045 0.00780193 Force max component initial, final = 57.3684 0.00480297 Final line search alpha, max atom move = 0.253535 0.00121772 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.73 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3041 | | | 2.88 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10492 ave 10492 max 10492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215262 ave 215262 max 215262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215262 Ave neighs/atom = 183.985 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 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) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.1383 0 -3979.1383 -1039.3367 Loop time of 0 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10526 ave 10526 max 10526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217539 ave 217539 max 217539 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 = 217539 Ave neighs/atom = 185.931 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) = 5.56 | 5.56 | 5.56 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3979.1383 34.784639 139.20302 4.0296043 -1039.3367 0.20497205 -3118.6081 0.39285849 -3979.1383 2.4248446 572.40387 Loop time of 0 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10526 ave 10526 max 10526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217539 ave 217539 max 217539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251464 ave 251464 max 251464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251464 Ave neighs/atom = 214.926 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_071.0754/energy.out -3979.13833513277 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_071.0754/numatoms.out 1170 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_071.0754/mindistance.out 2.42484459103526 write_dump all cfg output/dump_071.0754/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_071.0754/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14