LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 34.79864023513408 -69.60132573002699 69.60132573002699 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -69.6013 0) to (34.7986 69.6013 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 69.60132573002699 INF INF units box lattice fcc 4.04525975883 orient x 7 -5 0 orient y 5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64302 5.64302 4.04526 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 -69.60132573002699 0.0 INF INF units box lattice fcc 4.04525975883 orient x 7 5 0 orient y -5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64302 5.64302 4.04526 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_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3970.7975 0 -3970.7975 -1481.1051 279 0 -3979.0188 0 -3979.0188 -4435.3156 Loop time of 2.55279 on 1 procs for 279 steps with 1170 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3970.79754714 -3979.01884393 -3979.01884393 Force two-norm initial, final = 13.2216 2.13195e-05 Force max component initial, final = 4.70096 3.06766e-06 Final line search alpha, max atom move = 1 3.06766e-06 Iterations, force evaluations = 279 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4996 | 2.4996 | 2.4996 | 0.0 | 97.92 Neigh | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 0.30 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02593 | | | 1.02 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140042 ave 140042 max 140042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140042 Ave neighs/atom = 119.694 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) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -3979.0188 0 -3979.0188 -4435.3156 19595.493 1279 0 -3979.1385 0 -3979.1385 -1039.0754 19511.815 Loop time of 8.4877 on 1 procs for 1000 steps with 1170 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3979.01884393 -3979.13846111 -3979.13846111 Force two-norm initial, final = 67.306 0.00371259 Force max component initial, final = 57.2976 0.00247811 Final line search alpha, max atom move = 0.375521 0.00093058 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1482 | 8.1482 | 8.1482 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063672 | 0.063672 | 0.063672 | 0.0 | 0.75 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2758 | | | 3.25 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139717 ave 139717 max 139717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139717 Ave neighs/atom = 119.416 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.1385 0 -3979.1385 -1039.0754 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: 9039 ave 9039 max 9039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139974 ave 139974 max 139974 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 = 139974 Ave neighs/atom = 119.636 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) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3979.1385 34.784585 139.20265 4.0296129 -1039.0754 -0.20340301 -3116.9504 -0.072431677 -3979.1385 2.4248606 572.35166 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9039 ave 9039 max 9039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139974 ave 139974 max 139974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164752 ave 164752 max 164752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164752 Ave neighs/atom = 140.814 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_071.0754/energy.out -3979.1384611118 variable num_atoms equal "count(all)" print "${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 2.42486062454508 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: 0:00:11