LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 66.11390789810486 -66.11793893421358 66.11793893421358 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -66.1179 0) to (66.1139 66.1179 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.11793893421358 INF INF units box lattice fcc 4.03103610873 orient x 13 -10 0 orient y 10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65286 5.65286 4.03104 create_atoms 1 region upper Created 1078 atoms group upper type 1 1078 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.380548760085527 0 0.3333333333333333 region lower block INF INF -66.11793893421358 0.0 INF INF units box lattice fcc 4.03103610873 orient x 13 10 0 orient y -10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65286 5.65286 4.03104 create_atoms 2 region lower Created 1078 atoms group lower type 2 1078 atoms in group lower displace_atoms lower move -7.380548760085527 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 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 28 atoms, new total = 2128 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 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) = 5.578 | 5.578 | 5.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7098.3455 0 -7098.3455 1340.4809 386 0 -7129.4161 0 -7129.4161 -4668.8382 Loop time of 3.27382 on 1 procs for 386 steps with 2128 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 = -7098.34553012 -7129.41607016 -7129.41607016 Force two-norm initial, final = 33.1551 4.56564e-08 Force max component initial, final = 7.73993 7.49276e-09 Final line search alpha, max atom move = 1 7.49276e-09 Iterations, force evaluations = 386 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1959 | 3.1959 | 3.1959 | 0.0 | 97.62 Neigh | 0.015755 | 0.015755 | 0.015755 | 0.0 | 0.48 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03 | | | 0.92 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12359 ave 12359 max 12359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235217 ave 235217 max 235217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235217 Ave neighs/atom = 110.534 Neighbor list builds = 3 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) = 5.578 | 5.578 | 5.578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -7129.4161 0 -7129.4161 -4668.8382 35241.86 1386 0 -7129.6571 0 -7129.6571 -1489.9448 35089.519 Loop time of 9.03811 on 1 procs for 1000 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7129.41607016 -7129.65707556 -7129.65707557 Force two-norm initial, final = 121.914 0.00596457 Force max component initial, final = 109.518 0.00578461 Final line search alpha, max atom move = 0.227867 0.00131812 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6166 | 8.6166 | 8.6166 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07564 | 0.07564 | 0.07564 | 0.0 | 0.84 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3458 | | | 3.83 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12252 ave 12252 max 12252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235284 ave 235284 max 235284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235284 Ave neighs/atom = 110.566 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 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) = 5.714 | 5.714 | 5.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7129.6571 0 -7129.6571 -1489.9448 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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 | | 1.192e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235555 ave 235555 max 235555 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 = 235555 Ave neighs/atom = 110.693 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) = 5.714 | 5.714 | 5.714 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7129.6571 65.820089 132.23588 4.0315277 -1489.9448 -0.05152643 -4469.5187 -0.26415589 -7129.6571 2.5590293 759.06786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12270 ave 12270 max 12270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235555 ave 235555 max 235555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278544 ave 278544 max 278544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278544 Ave neighs/atom = 130.895 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.1372/energy.out -7129.65707557094 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.1372/numatoms.out 2128 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.1372/mindistance.out 2.55902929851976 write_dump all cfg output/dump_075.1372/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_075.1372/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12