forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
5a6c205b6f
commit
f3404420e4
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These are input scripts used to run GPU versions of several of the
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benchmarks in the top-level bench directory. The results of running
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these scripts on different machines are shown on the GPU section of
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the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).
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Examples are shown below of how to run these scripts. This assumes
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you have built 3 executables with both the GPU and USER-CUDA packages
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installed, e.g.
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lmp_linux_single
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lmp_linux_mixed
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lmp_linux_double
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The precision (single, mixed, double) refers to the GPU and USER-CUDA
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pacakge precision. See the README files in the lib/gpu and lib/cuda
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directories for instructions on how to build the packages with
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different precisions. The doc/Section_accelerate.html file also has a
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summary description.
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------------------------------------------------------------------------
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If the script has "cpu" in its name, it is meant to be run in CPU-only
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mode. For example:
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mpirun -np 1 ../lmp_linux_double -c off -v x 8 -v y 8 -v z 8 -v t 100 < in.lj.cpu
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mpirun -np 12 ../lmp_linux_double -c off -v x 16 -v y 16 -v z 16 -v t 100 < in.lj.cpu
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The "xyz" settings determine the problem size. The "t" setting
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determines the number of timesteps.
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------------------------------------------------------------------------
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If the script has "gpu" in its name, it is meant to be run using
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the GPU package. For example:
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mpirun -np 12 ../lmp_linux_single -sf gpu -c off -v g 1 -v x 32 -v y 32 -v z 64 -v t 100 < in.lj.gpu
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mpirun -np 8 ../lmp_linux_mixed -sf gpu -c off -v g 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.lj.gpu
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The "xyz" settings determine the problem size. The "t" setting
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determines the number of timesteps. The "np" setting determines how
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many CPUs the problem will be run on, and the "g" settings determines
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how many GPUs the problem will run on, i.e. 1 or 2 in this case. You
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can use more CPUs than GPUs with the GPU package.
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------------------------------------------------------------------------
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If the script has "cuda" in its name, it is meant to be run using
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the USER-CUDA package. For example:
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mpirun -np 1 ../lmp_linux_single -sf cuda -v g 1 -v x 16 -v y 16 -v z 16 -v t 100 < in.lj.cuda
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mpirun -np 1 ../lmp_linux_double -sf cuda -v g 1 -v x 32 -v y 64 -v z 64 -v t 100 < in.eam.cuda
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The "xyz" settings determine the problem size. The "t" setting
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determines the number of timesteps. The "np" setting determines how
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many CPUs the problem will be run on, and the "g" setting determines
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how many GPUs the problem will run on, i.e. 1 or 2 in this case. You
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can use more CPUs than GPUs with the GPU package. You should make the
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number of CPUs and number of GPUs equal for the USER-CUDA package.
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@ -0,0 +1,24 @@
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# bulk Cu lattice
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units metal
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atom_style atomic
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lattice fcc 3.615
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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pair_style eam
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pair_coeff 1 1 Cu_u3.eam
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run $t
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@ -0,0 +1,29 @@
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# bulk Cu lattice
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# set variable g = 1/2 for 1/2 GPUs
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if "$g == 1" then "package cuda gpu/node 1"
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if "$g == 2" then "package cuda gpu/node 2"
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units metal
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atom_style atomic
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lattice fcc 3.615
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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pair_style eam
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pair_coeff 1 1 Cu_u3.eam
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run $t
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@ -0,0 +1,31 @@
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# bulk Cu lattice
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# newton off is required for GPU package
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# set variable g = 1/2 for 1/2 GPUs
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newton off
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if "$g == 1" then "package gpu force/neigh 0 0 1"
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if "$g == 2" then "package gpu force/neigh 0 1 1"
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units metal
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atom_style atomic
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lattice fcc 3.615
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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pair_style eam
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pair_coeff 1 1 Cu_u3.eam
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run $t
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@ -0,0 +1,22 @@
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run $t
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@ -0,0 +1,27 @@
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# 3d Lennard-Jones melt
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# set variable g = 1/2 for 1/2 GPUs
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if "$g == 1" then "package cuda gpu/node 1"
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if "$g == 2" then "package cuda gpu/node 2"
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run $t
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@ -0,0 +1,29 @@
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# 3d Lennard-Jones melt
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# newton off is required for GPU package
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# set variable g = 1/2 for 1/2 GPUs
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newton off
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if "$g == 1" then "package gpu force/neigh 0 0 1"
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if "$g == 2" then "package gpu force/neigh 0 1 1"
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 $x 0 $y 0 $z
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run $t
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@ -0,0 +1,30 @@
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# Rhodopsin model
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units real
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neigh_modify delay 5 every 1
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atom_style full
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atom_modify map hash
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 8.0 10.0
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data data.rhodo
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replicate $x $y $z
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fix 1 all shake 0.0001 5 0 m 1.0 a 232
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fix 2 all npt temp 300.0 300.0 100.0 &
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z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
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special_bonds charmm
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thermo 50
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thermo_style multi
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timestep 2.0
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run $t
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@ -0,0 +1,35 @@
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# Rhodopsin model
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# set variable g = 1/2 for 1/2 GPUs
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if "$g == 1" then "package cuda gpu/node 1"
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if "$g == 2" then "package cuda gpu/node 2"
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units real
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neigh_modify delay 5 every 1
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atom_style full
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atom_modify map hash
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 8.0 10.0
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data data.rhodo
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replicate $x $y $z
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fix 1 all shake 0.0001 5 0 m 1.0 a 232
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fix 2 all npt temp 300.0 300.0 100.0 &
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z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
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special_bonds charmm
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|
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thermo 50
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thermo_style multi
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timestep 2.0
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run $t
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@ -0,0 +1,37 @@
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# Rhodopsin model
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# newton off is required for GPU package
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# set variable g = 1/2 for 1/2 GPUs
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|
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newton off
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if "$g == 1" then "package gpu force/neigh 0 0 1"
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if "$g == 2" then "package gpu force/neigh 0 1 1"
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|
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units real
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neigh_modify delay 5 every 1
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|
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atom_style full
|
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atom_modify map hash
|
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bond_style harmonic
|
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angle_style charmm
|
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dihedral_style charmm
|
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improper_style harmonic
|
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pair_style lj/charmm/coul/long 8.0 10.0
|
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
|
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|
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read_data data.rhodo
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|
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replicate $x $y $z
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|
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fix 1 all shake 0.0001 5 0 m 1.0 a 232
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fix 2 all npt temp 300.0 300.0 100.0 &
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z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
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|
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special_bonds charmm
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|
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thermo 50
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thermo_style multi
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timestep 2.0
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run $t
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,44 @@
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elements:
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2
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48 1.124118e+02 Cd
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52 1.276030e+02 Te
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global:
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1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-03 1.00e-05
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2 9.900000e-01 1.000000e-02
|
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2.0 0.625 1
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1.573798e+01 1.137622e+00 2.087779e+00
|
||||
2.218068e+01 2.689731e+00
|
||||
2.000000e+00 0.000000e+00
|
||||
|
||||
ptrs:
|
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0.000000e+00 1.000000e+00 4.200000e-01
|
||||
0.000000e+00 1.000000e+00 4.606863e-01
|
||||
|
||||
pairs:
|
||||
3.127600e+00 3.127600e+00 3.730300e+00 4.333000e+00
|
||||
3.263155e+00 1.553883e+00 2.800000e+00
|
||||
1.863695e-01 2.383177e-01 9.759853e-02
|
||||
0.000000e+00 5.611298e-01 0.000000e+00
|
||||
1.000000e+00 1.000000e+00 0.000000e+00
|
||||
4.318628e-01 1.500000e+01 1.000000e+06
|
||||
3.127600e+00 3.127600e+00 4.013800e+00 4.900000e+00
|
||||
2.587831e+00 1.287478e+00 2.811251e+00
|
||||
6.314400e-01 8.252896e-01 3.174259e-02
|
||||
0.000000e+00 1.286955e+00 0.000000e+00
|
||||
1.000000e+00 1.000000e+00 0.000000e+00
|
||||
5.000000e-01 0.000000e+00 1.000000e+06
|
||||
3.162600e+00 3.162600e+00 3.804600e+00 4.446500e+00
|
||||
2.458846e+00 1.223306e+00 2.799998e+00
|
||||
8.769118e-01 7.826353e-01 5.312050e-01
|
||||
0.000000e+00 1.014809e+00 0.000000e+00
|
||||
1.000000e+00 1.000000e+00 0.000000e+00
|
||||
3.312269e-01 -2.860190e+00 1.000000e+06
|
||||
|
||||
tris:
|
||||
3.968701e-01 8.810195e-01 -2.778897e-01
|
||||
-1.007128e-01 10.000000e-01 1.007128e-01
|
||||
2.007322e-01 6.000000e-01 1.992678e-01
|
||||
2.095238e-01 6.000000e-01 1.904762e-01
|
||||
3.928496e-03 9.999272e-01 -3.855665e-03
|
||||
1.171817e-01 8.348116e-01 4.800670e-02
|
||||
|
|
@ -0,0 +1,305 @@
|
|||
Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
|
||||
29 63.550 3.6150 FCC
|
||||
500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
|
||||
0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01
|
||||
-9.9329216586042435e-01 -1.1246331970890324e+00 -1.2481882647347859e+00 -1.3654054700363645e+00 -1.4773214276236644e+00
|
||||
-1.5847099936904741e+00 -1.6865851873526410e+00 -1.7843534091637920e+00 -1.8790616476576076e+00 -1.9710188604521761e+00
|
||||
-2.0604838665854572e+00 -2.1476762477372944e+00 -2.2327843595560068e+00 -2.3159713409697673e+00 -2.3973797031286352e+00
|
||||
-2.4771348895887826e+00 -2.5553480773272810e+00 -2.6321184083774227e+00 -2.7075347880408458e+00 -2.7816773487592030e+00
|
||||
-2.8546186529652005e+00 -2.9264246898861899e+00 -2.9971557080624507e+00 -3.0668669157065978e+00 -3.1356090736776849e+00
|
||||
-3.2034290008357829e+00 -3.2703700069757247e+00 -3.3364722658277230e+00 -3.4017731379735778e+00 -3.4663074517059016e+00
|
||||
-3.5301077484029122e+00 -3.5932044977085980e+00 -3.6556262870729199e+00 -3.7173999892229403e+00 -3.7785509106421671e+00
|
||||
-3.8391029237823773e+00 -3.8990785849196925e+00 -3.9584992397079333e+00 -4.0173851179270912e+00 -4.0744518500210916e+00
|
||||
-4.1306733564032641e+00 -4.1864034067843932e+00 -4.2416582335814326e+00 -4.2964533268445280e+00 -4.3508034838872618e+00
|
||||
-4.4047228547107977e+00 -4.4582249835318351e+00 -4.5113228468570128e+00 -4.5640288884490872e+00 -4.6163550514904443e+00
|
||||
-4.6683128082199232e+00 -4.7199131872767452e+00 -4.7711667990036801e+00 -4.8220838587683374e+00 -4.8726742087289665e+00
|
||||
-4.9229473379113813e+00 -4.9729124009208192e+00 -5.0225782353423369e+00 -5.0719533779533492e+00 -5.1210460798461668e+00
|
||||
-5.1698643205481289e+00 -5.2184158212228908e+00 -5.2667080570261362e+00 -5.3147482686812282e+00 -5.3625434733324937e+00
|
||||
-5.4101004747367369e+00 -5.4574258728391953e+00 -5.5045260727784751e+00 -5.5514072933650311e+00 -5.5980755750691458e+00
|
||||
-5.6445367875538750e+00 -5.6907966367860183e+00 -5.7368606717507191e+00 -5.7827342908000219e+00 -5.8284227476608805e+00
|
||||
-5.8739311571204382e+00 -5.9192645004390272e+00 -5.9644276303605182e+00 -6.0094252761103064e+00 -6.0542620478988169e+00
|
||||
-6.0989424413057520e+00 -6.1434708414539330e+00 -6.1878515269578429e+00 -6.2320886736884802e+00 -6.2761863583589275e+00
|
||||
-6.3201485619430571e+00 -6.3639791729330000e+00 -6.4076819904493902e+00 -6.4512607272098990e+00 -6.4947190123648113e+00
|
||||
-6.5380603942065250e+00 -6.5812883427622069e+00 -6.6243939095620874e+00 -6.6670830925929181e+00 -6.7096660473058591e+00
|
||||
-6.7521459135001862e+00 -6.7945257643836499e+00 -6.8368086085521611e+00 -6.8789973918942735e+00 -6.9210949994162263e+00
|
||||
-6.9631042569970703e+00 -7.0050279330721992e+00 -7.0468687402560874e+00 -7.0886293368973554e+00 -7.1303123285804020e+00
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||||
1.9669847428123305e-03 1.9275503327108034e-03 1.8888330325659355e-03 1.8508211032951805e-03 1.8135029833145980e-03
|
||||
1.7768672855772646e-03 1.7409027946878666e-03 1.7055984640891586e-03 1.6709434133182904e-03 1.6369269253308227e-03
|
||||
1.6035384438881917e-03 1.5707675710093030e-03 1.5386040644797400e-03 1.5070378354209296e-03 1.4760589459142243e-03
|
||||
1.4456576066784674e-03 1.4158241748004133e-03 1.3865491515145517e-03 1.3578231800324136e-03 1.3296370434173130e-03
|
||||
1.3019816625059188e-03 1.2748480938728074e-03 1.2482275278369870e-03 1.2221112865106742e-03 1.1964908218862064e-03
|
||||
1.1713577139624703e-03 1.1467036689077198e-03 1.1225205172586891e-03 1.0988002121543120e-03 1.0755348276031765e-03
|
||||
1.0527165567835728e-03 1.0303377103750150e-03 1.0083907149206553e-03 9.8686811121878604e-04 9.6576255274356815e-04
|
||||
9.4506680409354657e-04 9.2477373946662708e-04 9.0487634116191706e-04 8.8536769810608137e-04 8.6624100440530968e-04
|
||||
8.4748955791986991e-04 8.2910675886310736e-04 8.1108610842155551e-04 7.9342120739794852e-04 7.7610575487466887e-04
|
||||
7.5913354689786591e-04 7.4249847518158968e-04 7.2619452583109687e-04 7.1021577808524222e-04 6.9455640307671332e-04
|
||||
6.7921066261025093e-04 6.6417290795844214e-04 6.4943757867335500e-04 6.3499920141575628e-04 6.2085238879914031e-04
|
||||
6.0699183824991856e-04 5.9341233088238896e-04 5.8010873038847818e-04 5.6707598194186137e-04 5.5430911111587280e-04
|
||||
5.4180322281523891e-04 5.2955350022104025e-04 5.1755520374872563e-04 5.0580367001857793e-04 4.9429431083891986e-04
|
||||
4.8302261220136561e-04 4.7198413328763435e-04 4.6117450548847222e-04 4.5058943143359842e-04 4.4022468403297037e-04
|
||||
4.3007610552883886e-04 4.2013960655883260e-04 4.1041116522908330e-04 4.0088682619821882e-04 3.9156269977118005e-04
|
||||
3.8243496100300207e-04 3.7349984881274514e-04 3.6475366510662147e-04 3.5619277391102898e-04 3.4781360051482253e-04
|
||||
3.3961263062063513e-04 3.3158640950565685e-04 3.2373154119109092e-04 3.1604468762060252e-04 3.0852256784754707e-04
|
||||
3.0116195723081836e-04 2.9395968663908575e-04 2.8691264166377101e-04 2.8001776184017647e-04 2.7327203987681688e-04
|
||||
2.6667252089326854e-04 2.6021630166557681e-04 2.5390052988028163e-04 2.4772240339593181e-04 2.4167916951265550e-04
|
||||
2.3576812424967210e-04 2.2998661163024531e-04 2.2433202297460642e-04 2.1880179620031078e-04 2.1339341513026532e-04
|
||||
2.0810440880823181e-04 2.0293235082175821e-04 1.9787485863260665e-04 1.9292959291436311e-04 1.8809425689761319e-04
|
||||
1.8336659572205580e-04 1.7874439579616125e-04 1.7422548416372047e-04 1.6980772787763936e-04 1.6548903338088530e-04
|
||||
1.6126734589430591e-04 1.5714064881157744e-04 1.5310696310104604e-04 1.4916434671449329e-04 1.4531089400280153e-04
|
||||
1.4154473513841234e-04 1.3786403554466153e-04 1.3426699533172857e-04 1.3075184873951283e-04 1.2731686358694039e-04
|
||||
1.2396034072819674e-04 1.2068061351527565e-04 1.1747604726729168e-04 1.1434503874632306e-04 1.1128601563955686e-04
|
||||
1.0829743604811193e-04 1.0537778798212988e-04 1.0252558886227753e-04 9.9739385027582898e-05 9.7017751249615057e-05
|
||||
9.4359290252773662e-05 9.1762632240957511e-05 8.9226434430383569e-05 8.6749380588361721e-05 8.4330180578390864e-05
|
||||
8.1967569911181246e-05 7.9660309301724484e-05 7.7407184232279429e-05 7.5207004521348451e-05 7.3058603898526649e-05
|
||||
7.0960839585107720e-05 6.8912591880629977e-05 6.6912763755002085e-05 6.4960280446513426e-05 6.3054089065330086e-05
|
||||
6.1193158202771814e-05 5.9376477546041213e-05 5.7603057498502742e-05 5.5871928805544500e-05 5.4182142185708361e-05
|
||||
5.2532767967318744e-05 5.0922895730446966e-05 4.9351633954125953e-05 4.7818109668823321e-05 4.6321468114150300e-05
|
||||
4.4860872401664663e-05 4.3435503182825573e-05 4.2044558321957873e-05 4.0687252574273750e-05 3.9362817268785450e-05
|
||||
3.8070499996214428e-05 3.6809564301621984e-05 3.5579289382025496e-05 3.4378969788611451e-05 3.3207915133769052e-05
|
||||
3.2065449802711312e-05 3.0950912669766876e-05 2.9863656819185611e-05 2.8803049270468119e-05 2.7768470708167169e-05
|
||||
2.6759315216115260e-05 2.5774990015931323e-05 2.4814915209964844e-05 2.3878523528387922e-05 2.2965260080560611e-05
|
||||
2.2074582110528148e-05 2.1205958756658535e-05 2.0358870815317476e-05 1.9532810508535560e-05 1.8727281255713447e-05
|
||||
1.7941797449145505e-05 1.7175884233475961e-05 1.6429077288930018e-05 1.5700922618341645e-05 1.4990976337865471e-05
|
||||
1.4298804471386687e-05 1.3623982748522034e-05 1.2966096406226424e-05 1.2324739993882115e-05 1.1699517181902770e-05
|
||||
1.1090040573734860e-05 1.0495931521266495e-05 9.9168199435395021e-06 9.3523441487842465e-06 8.8021506596591475e-06
|
||||
8.2658940417265321e-06 7.7432367350197678e-06 7.2338488887770244e-06 6.7374081991923703e-06 6.2535997501888662e-06
|
||||
5.7821158571569505e-06 5.3226559136389283e-06 4.8749262408651290e-06 4.4386399401326240e-06 4.0135167480073166e-06
|
||||
3.5992828942305738e-06 3.1956709623667747e-06 2.8024197531120341e-06 2.4192741502208947e-06 2.0459849890155880e-06
|
||||
1.6823089274468580e-06 1.3280083196495871e-06 9.8285109196557868e-07 6.4661062138351467e-07 3.1906561636122974e-07
|
||||
0. 0. 0. 0. 0.
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,2 @@
|
|||
rc = 4.0
|
||||
delr = 0.1
|
||||
|
|
@ -0,0 +1,32 @@
|
|||
These are input scripts used to run benchmark tests for many of the
|
||||
interatomic potentials in LAMMPS. The results of running these
|
||||
scripts on different machines are shown on the Potentials section of
|
||||
the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).
|
||||
|
||||
Examples are shown below of how to run these scripts. Log files for
|
||||
running them on 1 and 4 processors of a Linux box are included in the
|
||||
directory. This assumes that the executable lmp_linux has been built
|
||||
with the appropriate packages installed in order to run with a
|
||||
particular potential. For the ReaxFF potential invoked by the in.reax
|
||||
script, you should build the Fortran ReaxFF library in lib/reax, using
|
||||
the included reax_defs.h file to enable the problem size specified by
|
||||
the in.reax file.
|
||||
|
||||
Any potential parameter file(s) used by the input scripts are also
|
||||
included in this directory.
|
||||
|
||||
Note that some of the input scripts read data files of atomic
|
||||
coordinates via the "read_data" command. Those data files are NOT
|
||||
included in this directory, to make the LAMMPS download tarball
|
||||
smaller. They are available on the Benchmark page of the LAMMPS WWW
|
||||
site (lammps.sandia.gov/bench), via the tarball link in the table
|
||||
under the Potentials section. If you download and unpack the tarball
|
||||
for a particular potential, the data file is included.
|
||||
|
||||
------------------------------------------------------------------------
|
||||
|
||||
lmp_linux < in.fene
|
||||
lmp_linux < in.tersoff
|
||||
|
||||
mpirun -np 4 lmp_linux < in.fene
|
||||
mpirun -np 4 lmp_linux < in.protein
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
# Stillinger-Weber parameters for various elements and mixtures
|
||||
# multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
# these entries are in LAMMPS "metal" units:
|
||||
# epsilon = eV; sigma = Angstroms
|
||||
# other quantities are unitless
|
||||
|
||||
# format of a single entry (one or more lines):
|
||||
# element 1, element 2, element 3,
|
||||
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
|
||||
|
||||
# Here are the original parameters in metal units, for Silicon from:
|
||||
#
|
||||
# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985)
|
||||
#
|
||||
|
||||
Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
|
||||
7.049556277 0.6022245584 4.0 0.0 0.0
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
# Tersoff parameters for various elements and mixtures
|
||||
# multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
# these entries are in LAMMPS "metal" units:
|
||||
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
|
||||
# other quantities are unitless
|
||||
|
||||
# This is the Si parameterization from a particular Tersoff paper:
|
||||
# J. Tersoff, PRB, 37, 6991 (1988)
|
||||
# See the SiCGe.tersoff file for different Si variants.
|
||||
|
||||
# format of a single entry (one or more lines):
|
||||
# element 1, element 2, element 3,
|
||||
# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
|
||||
|
||||
Si Si Si 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
|
||||
0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7
|
||||
|
|
@ -0,0 +1,98 @@
|
|||
# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys)
|
||||
# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
|
||||
#
|
||||
# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O
|
||||
# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
|
||||
#
|
||||
# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
|
||||
# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
|
||||
# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
|
||||
# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
|
||||
# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
|
||||
# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation)
|
||||
# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005)
|
||||
#
|
||||
# Multiple entries can be added to this file, LAMMPS reads the ones it needs
|
||||
# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
|
||||
# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
|
||||
# 27 entries for a system containing three elements A, B and C
|
||||
# These entries are in LAMMPS "metal" units
|
||||
#
|
||||
Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0
|
||||
Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0
|
||||
Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
|
||||
#
|
||||
Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
|
||||
Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
|
||||
O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
#
|
||||
Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0
|
||||
O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
|
||||
#
|
||||
Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
|
||||
Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
|
||||
#
|
||||
Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
|
||||
Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16
|
||||
Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
|
||||
Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
|
||||
O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
|
||||
O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16
|
||||
#
|
||||
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30
|
||||
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
|
||||
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30
|
||||
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30
|
||||
#
|
||||
Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0
|
||||
O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0
|
||||
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0
|
||||
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
|
||||
#
|
||||
Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
|
||||
Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
|
||||
#
|
||||
Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
|
||||
Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
|
||||
Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
|
||||
Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
|
||||
O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
|
||||
O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
|
||||
|
|
@ -0,0 +1,145 @@
|
|||
global: 2.0000e+00 -1.6450e+00 1.6450e+00
|
||||
element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
|
||||
element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
|
||||
element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
|
||||
element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00
|
||||
element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00
|
||||
element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00
|
||||
element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00
|
||||
element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00
|
||||
element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00
|
||||
pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 &
|
||||
3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 &
|
||||
3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 &
|
||||
3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 &
|
||||
4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 &
|
||||
4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 &
|
||||
3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 &
|
||||
4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 &
|
||||
4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 &
|
||||
5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 &
|
||||
5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 &
|
||||
5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 &
|
||||
6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 &
|
||||
5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 &
|
||||
1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 &
|
||||
9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 &
|
||||
1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 &
|
||||
1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 &
|
||||
1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 &
|
||||
4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 &
|
||||
5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 &
|
||||
4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 &
|
||||
3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 &
|
||||
4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 &
|
||||
5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 &
|
||||
5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 &
|
||||
7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 &
|
||||
4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 &
|
||||
4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 &
|
||||
4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 &
|
||||
7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 &
|
||||
3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 &
|
||||
4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 &
|
||||
4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 &
|
||||
5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 &
|
||||
4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 &
|
||||
3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 &
|
||||
4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 &
|
||||
4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 &
|
||||
6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 &
|
||||
5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 &
|
||||
5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 &
|
||||
1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 &
|
||||
7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 &
|
||||
1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 &
|
||||
1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 &
|
||||
1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 &
|
||||
9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 &
|
||||
3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 &
|
||||
4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 &
|
||||
6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 &
|
||||
6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 &
|
||||
8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 &
|
||||
7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 &
|
||||
1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 &
|
||||
7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 &
|
||||
5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 &
|
||||
9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 &
|
||||
1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 &
|
||||
9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 &
|
||||
7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 &
|
||||
7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 &
|
||||
1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 &
|
||||
7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 &
|
||||
2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 &
|
||||
6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 &
|
||||
2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 &
|
||||
8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 &
|
||||
2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 &
|
||||
7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 &
|
||||
2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00
|
||||
pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 &
|
||||
2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 &
|
||||
1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 &
|
||||
3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 &
|
||||
4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 &
|
||||
4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 &
|
||||
4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 &
|
||||
4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 &
|
||||
3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 &
|
||||
3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 &
|
||||
1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 &
|
||||
4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 &
|
||||
1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 &
|
||||
4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 &
|
||||
1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 &
|
||||
5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 &
|
||||
1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 &
|
||||
5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 &
|
||||
1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 &
|
||||
5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 &
|
||||
1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00
|
||||
|
|
@ -0,0 +1,274 @@
|
|||
Reactive MD-force field: PETN
|
||||
39 ! Number of general parameters
|
||||
50.0000 !Overcoordination parameter
|
||||
9.4514 !Overcoordination parameter
|
||||
10.8465 !Valency angle conjugation parameter
|
||||
3.0000 !Triple bond stabilisation parameter
|
||||
6.5000 !Triple bond stabilisation parameter
|
||||
0.0000 !C2-correction
|
||||
1.0701 !Undercoordination parameter
|
||||
9.0000 !Triple bond stabilisation parameter
|
||||
11.9083 !Undercoordination parameter
|
||||
13.3822 !Undercoordination parameter
|
||||
0.0000 !Triple bond stabilization energy
|
||||
0.0000 !Lower Taper-radius
|
||||
10.0000 !Upper Taper-radius
|
||||
2.8793 !Not used
|
||||
33.8667 !Valency undercoordination
|
||||
5.8971 !Valency angle/lone pair parameter
|
||||
1.0563 !Valency angle
|
||||
2.0384 !Valency angle parameter
|
||||
6.1431 !Not used
|
||||
6.9290 !Double bond/angle parameter
|
||||
0.3989 !Double bond/angle parameter: overcoord
|
||||
3.9954 !Double bond/angle parameter: overcoord
|
||||
-2.4837 !Not used
|
||||
5.8374 !Torsion/BO parameter
|
||||
10.0000 !Torsion overcoordination
|
||||
1.8820 !Torsion overcoordination
|
||||
-1.2327 !Conjugation 0 (not used)
|
||||
2.1861 !Conjugation
|
||||
1.5591 !vdWaals shielding
|
||||
0.0100 !Cutoff for bond order (*100)
|
||||
5.0891 !Valency angle conjugation parameter
|
||||
3.4807 !Overcoordination parameter
|
||||
9.1739 !Overcoordination parameter
|
||||
2.1533 !Valency/lone pair parameter
|
||||
0.5000 !Not used
|
||||
20.0000 !Not used
|
||||
5.0000 !Molecular energy (not used)
|
||||
0.0000 !Molecular energy (not used)
|
||||
0.2807 !Valency angle conjugation parameter
|
||||
8 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
|
||||
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
|
||||
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
|
||||
ov/un;val1;n.u.;val3,vval4
|
||||
C 1.3646 4.0000 12.0000 1.9823 0.1749 0.8712 1.2394 4.0000
|
||||
9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
|
||||
1.2611 0.0000 200.7713 5.7419 33.3951 11.9957 0.8563 0.0000
|
||||
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
|
||||
H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
|
||||
9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
|
||||
-0.1000 0.0000 63.2739 3.8461 3.2540 1.0000 1.0698 0.0000
|
||||
-15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
|
||||
O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
|
||||
10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
|
||||
0.9909 6.5561 58.4859 9.2294 1.6620 0.1882 0.9745 0.0000
|
||||
-3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
|
||||
N 1.2388 3.0000 14.0000 1.9324 0.1376 0.8922 1.1650 5.0000
|
||||
10.0667 7.8431 4.0000 32.4758 100.0000 6.7424 6.2435 2.0000
|
||||
1.0589 7.3542 131.6593 1.7889 3.0032 2.7652 0.9745 0.0000
|
||||
-4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
|
||||
S 1.9647 2.0000 32.0600 2.0783 0.2176 1.0336 1.5386 6.0000
|
||||
9.9676 5.0812 4.0000 35.1648 112.1416 6.5000 8.2545 2.0000
|
||||
1.4703 9.4922 70.0338 8.5146 28.0801 8.5010 0.9745 0.0000
|
||||
-10.0773 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
|
||||
Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
|
||||
11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
|
||||
-1.0000 0.0000 126.5331 6.4918 8.5961 0.2368 0.8563 0.0000
|
||||
-3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
|
||||
Al 2.1892 3.0000 26.9820 1.8538 0.1913 0.8009 -1.6836 3.0000
|
||||
12.9825 3.7103 3.0000 0.0076 16.5151 2.1431 6.4606 0.0000
|
||||
-1.0000 0.0000 67.5458 49.8470 0.0972 0.0000 0.8563 0.0000
|
||||
-6.0000 2.9933 1.0338 3.0000 2.5791 0.0000 0.0000 0.0000
|
||||
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
|
||||
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
|
||||
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
|
||||
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
|
||||
23 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
|
||||
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
|
||||
1 1 142.2067 113.7374 66.5758 0.1668 -1.1231 1.0000 44.0187 0.4319
|
||||
0.0830 -0.2086 8.6394 1.0000 -0.0940 6.6753 1.0000 0.0000
|
||||
1 2 163.7782 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5956
|
||||
12.1068 1.0000 0.0000 1.0000 -0.0097 8.6352 0.0000 0.0000
|
||||
2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
|
||||
9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
|
||||
1 3 167.2167 114.1224 81.3938 -0.5005 -0.2883 1.0000 18.6939 0.4977
|
||||
1.2418 -0.2763 7.0279 1.0000 -0.1626 4.6449 0.0000 0.0000
|
||||
3 3 98.8742 158.1100 40.0000 0.1389 -0.1442 1.0000 25.0595 0.4995
|
||||
0.8169 -0.2716 7.8369 1.0000 -0.1064 6.5523 1.0000 0.0000
|
||||
1 4 130.0685 158.5881 70.9892 0.0060 -0.1875 1.0000 35.0000 0.3618
|
||||
0.0115 -0.3456 7.0651 1.0000 -0.1415 5.1668 1.0000 0.0000
|
||||
3 4 107.8111 182.8827 40.0000 0.5261 -0.1944 1.0000 35.0000 0.2000
|
||||
0.8345 -0.3263 7.0000 1.0000 -0.1106 6.0520 1.0000 0.0000
|
||||
4 4 156.5641 77.2208 167.3656 0.1363 -0.1440 1.0000 12.0000 0.5393
|
||||
0.0570 -0.1873 10.5092 1.0000 -0.0844 4.9761 1.0000 0.0000
|
||||
2 3 215.7763 0.0000 0.0000 -0.5428 0.0000 1.0000 6.0000 1.6190
|
||||
4.7086 1.0000 0.0000 1.0000 -0.0665 5.1983 0.0000 0.0000
|
||||
2 4 223.8889 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.4579
|
||||
10.4022 1.0000 0.0000 1.0000 -0.0661 6.0356 0.0000 0.0000
|
||||
1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530
|
||||
0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000
|
||||
2 5 128.6090 0.0000 0.0000 -0.5555 0.0000 1.0000 6.0000 0.4721
|
||||
10.8735 1.0000 0.0000 1.0000 -0.0242 9.1937 1.0000 0.0000
|
||||
3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
|
||||
0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
|
||||
4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
|
||||
0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
|
||||
5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
|
||||
0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
|
||||
6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
|
||||
0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
|
||||
2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
|
||||
17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
|
||||
3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
|
||||
1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
|
||||
3 7 125.7186 0.0000 0.0000 -0.0108 -0.3000 1.0000 36.0000 0.0217
|
||||
0.0382 -0.3500 25.0000 1.0000 -0.0841 8.7575 1.0000 0.0000
|
||||
1 7 115.8808 0.0000 0.0000 -0.9287 -0.3000 1.0000 36.0000 0.4153
|
||||
0.5621 -0.3500 25.0000 1.0000 -0.0590 4.9250 1.0000 0.0000
|
||||
4 7 90.4024 0.0000 0.0000 0.6578 -0.3000 1.0000 36.0000 0.2757
|
||||
0.3123 -0.3500 25.0000 1.0000 -0.0412 5.4111 1.0000 0.0000
|
||||
2 7 127.3523 0.0000 0.0000 -0.0392 -0.3000 1.0000 36.0000 0.0533
|
||||
0.2472 -0.3500 25.0000 1.0000 -0.0925 5.0000 1.0000 0.0000
|
||||
7 7 48.8623 0.0000 0.0000 -0.4178 -0.3000 0.0000 16.0000 0.3972
|
||||
0.1283 -0.4197 14.3085 1.0000 -0.1294 6.3838 0.0000 0.0000
|
||||
14 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
|
||||
1 2 0.0410 1.7521 10.3075 1.0334 -1.0000 -1.0000
|
||||
2 3 0.0393 1.7873 10.5574 0.8775 -1.0000 -1.0000
|
||||
2 4 0.0495 1.7155 10.5841 1.0011 -1.0000 -1.0000
|
||||
1 3 0.1146 1.9102 9.6844 1.3551 1.1219 1.1321
|
||||
1 4 0.1460 1.7657 9.9620 1.3434 1.1803 1.1130
|
||||
3 4 0.0994 1.8754 10.2664 1.2725 1.1046 0.9429
|
||||
2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
|
||||
3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
|
||||
3 7 0.1000 1.7303 10.5371 1.6278 -1.0000 -1.0000
|
||||
1 7 0.1900 1.9000 10.1473 1.6600 -1.0000 -1.0000
|
||||
4 7 0.1074 1.7000 10.1626 1.3335 -1.0000 -1.0000
|
||||
2 7 0.0515 1.8072 11.0758 1.5063 -1.0000 -1.0000
|
||||
1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031
|
||||
2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000
|
||||
99 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
|
||||
1 1 1 73.9461 32.5133 0.9462 0.0000 0.1780 10.5736 1.0400
|
||||
1 1 2 70.6814 14.3470 5.3791 0.0000 0.0058 0.0000 1.0400
|
||||
2 1 2 76.7511 14.4234 3.3613 0.0000 0.0127 0.0000 1.0400
|
||||
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 3 58.3933 11.1817 4.0095 0.0000 0.5040 10.0000 1.0683
|
||||
3 1 3 79.1659 45.0000 1.3710 0.0000 0.5040 0.0000 1.0683
|
||||
1 1 4 58.5570 22.9823 1.7699 0.0000 0.5040 10.0000 1.0683
|
||||
3 1 4 71.8297 32.0036 2.8362 0.0000 0.5040 0.0000 1.0683
|
||||
4 1 4 88.9289 17.8225 0.6509 0.0000 0.5040 0.0000 1.0683
|
||||
2 1 3 52.2377 11.7910 7.4347 0.0000 0.8817 0.0000 1.0400
|
||||
2 1 4 66.7848 20.0781 3.2493 0.0000 0.8817 0.0000 1.0400
|
||||
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
|
||||
1 3 1 89.3429 44.3536 0.6873 0.0000 0.8209 0.0000 1.0422
|
||||
1 3 3 80.9125 45.0000 0.2688 0.0000 0.8209 0.0000 1.0422
|
||||
1 3 4 76.2335 9.0759 6.1320 0.0000 0.8209 0.0000 1.0422
|
||||
3 3 3 87.8004 20.3951 2.0002 -10.0000 0.8209 0.0000 1.0422
|
||||
3 3 4 86.3737 23.8196 1.9027 0.0000 0.8209 0.0000 1.0422
|
||||
4 3 4 69.4285 44.7630 2.1367 0.0000 0.8209 0.0000 1.0422
|
||||
1 3 2 76.9669 41.5636 0.7950 0.0000 0.4420 0.0000 1.0400
|
||||
2 3 3 77.0499 5.6157 7.5000 0.0000 0.4420 0.0000 1.0400
|
||||
2 3 4 77.1454 45.0000 1.9924 0.0000 0.4420 0.0000 1.0400
|
||||
2 3 2 80.0246 12.7196 4.7459 0.0000 0.2768 0.0000 1.0400
|
||||
1 4 1 65.3740 8.1740 0.8938 0.0000 1.3684 0.0000 1.0686
|
||||
1 4 3 89.5500 27.4315 1.4132 0.0000 1.3684 0.0000 1.0686
|
||||
1 4 4 76.9932 28.8033 1.7703 0.0000 1.3684 0.0000 1.0686
|
||||
3 4 3 75.3010 32.6234 1.1339 -13.2118 1.3684 0.0000 1.0686
|
||||
3 4 4 88.3613 45.0000 0.6312 -0.9193 1.3684 0.0000 1.0686
|
||||
4 4 4 71.8573 34.0804 3.0431 0.0000 1.3684 0.0000 1.0686
|
||||
1 4 2 90.0000 32.4158 1.0529 0.0000 0.2065 0.0000 1.0445
|
||||
2 4 3 83.5629 42.8281 1.6511 0.0000 0.2065 0.0000 1.0445
|
||||
2 4 4 76.0974 15.5545 3.6730 0.0000 0.2065 0.0000 1.0445
|
||||
2 4 2 53.1308 9.9577 5.2535 0.0000 0.2807 0.0000 3.0000
|
||||
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
|
||||
1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
|
||||
2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
|
||||
1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
|
||||
2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
|
||||
2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
|
||||
2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
|
||||
3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
|
||||
2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
|
||||
3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
|
||||
6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
|
||||
2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
|
||||
3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
|
||||
2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
|
||||
6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
|
||||
3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
|
||||
2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
2 3 7 90.0000 9.6286 3.2827 0.0000 1.0000 0.0000 1.1000
|
||||
3 3 7 43.6647 40.0000 5.0000 0.0000 1.0000 0.0000 2.0166
|
||||
3 7 3 44.6561 38.0442 2.4731 0.0000 1.0000 0.0000 2.9818
|
||||
2 1 7 80.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
1 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
1 7 1 85.0000 40.0000 1.1464 0.0000 1.0000 0.0000 2.0191
|
||||
2 4 7 70.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
4 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
4 7 4 49.1319 27.6649 3.6319 0.0000 1.0000 0.0000 2.8783
|
||||
7 3 7 31.5896 13.7247 5.0000 0.0000 1.0000 0.0000 2.9866
|
||||
7 4 7 80.3242 40.0000 5.0000 0.0000 1.0000 0.0000 1.4147
|
||||
1 7 2 69.7915 24.1030 0.8107 0.0000 1.0000 0.0000 1.5000
|
||||
2 7 2 69.0938 40.0000 0.6513 0.0000 1.0000 0.0000 1.1000
|
||||
2 7 3 63.8918 36.1946 1.4757 0.0000 1.0000 0.0000 2.1056
|
||||
2 7 4 78.3632 19.2322 1.5955 0.0000 1.0000 0.0000 1.5000
|
||||
3 7 4 67.0745 37.6673 1.4614 0.0000 1.0000 0.0000 1.1000
|
||||
1 7 3 71.0541 29.4591 0.8520 0.0000 1.0000 0.0000 1.1000
|
||||
1 7 4 71.1428 32.9676 0.9187 0.0000 1.0000 0.0000 1.1000
|
||||
1 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
3 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
4 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
4 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
|
||||
7 1 7 50.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
7 2 1 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
7 2 2 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
7 2 3 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
7 2 4 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
7 2 7 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
|
||||
3 7 7 24.7294 2.1936 1.8857 0.0000 1.0000 0.0000 1.1000
|
||||
2 7 7 48.7851 40.0000 5.0000 0.0000 1.0000 0.0000 1.3503
|
||||
1 7 7 26.2759 2.3895 1.0406 0.0000 1.0000 0.0000 1.1505
|
||||
4 7 7 26.2759 0.2500 1.0000 0.0000 1.0000 0.0000 1.1505
|
||||
1 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
|
||||
3 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
|
||||
4 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
|
||||
23 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
|
||||
1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
|
||||
1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
|
||||
2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000
|
||||
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 1 3 0 -0.0020 83.7039 0.5032 -4.4955 -2.0000 0.0000 0.0000
|
||||
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 3 3 0 0.0002 150.0000 0.0002 -5.1965 0.0000 0.0000 0.0000
|
||||
0 1 4 0 -0.3338 150.0000 0.4498 -6.6900 -2.0000 0.0000 0.0000
|
||||
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 3 4 0 1.9343 144.4475 -0.3610 -8.2060 -2.0000 0.0000 0.0000
|
||||
0 4 4 0 -2.0000 150.0000 -1.5000 -5.3739 -2.0000 0.0000 0.0000
|
||||
0 1 1 0 0.0930 22.6165 0.0002 -8.9043 -1.0000 0.0000 0.0000
|
||||
4 1 4 4 -2.0000 10.0000 -1.5000 -9.0000 -2.0000 0.0000 0.0000
|
||||
0 1 5 0 4.0885 78.7058 0.1174 -2.1639 0.0000 0.0000 0.0000
|
||||
0 5 5 0 -0.0170 -56.0786 0.6132 -2.2092 0.0000 0.0000 0.0000
|
||||
0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
|
||||
0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
|
||||
0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
|
||||
1 1 3 3 -0.0002 80.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
|
||||
1 3 3 1 0.0002 80.0000 -1.5000 -3.1276 -2.0000 0.0000 0.0000
|
||||
3 1 3 3 -0.1249 61.1242 1.5000 -9.0000 -2.0000 0.0000 0.0000
|
||||
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
|
||||
3 2 3 2.0000 -5.0000 2.9784 2.8122
|
||||
3 2 4 1.8329 -5.0000 2.9784 2.8122
|
||||
4 2 3 1.2590 -5.0000 2.9784 2.8122
|
||||
4 2 4 1.7312 -5.0000 2.9784 2.8122
|
||||
3 2 5 2.6644 -3.9547 2.9784 2.8122
|
||||
4 2 5 4.0476 -5.7038 2.9784 2.8122
|
||||
5 2 3 2.1126 -4.5790 2.9784 2.8122
|
||||
5 2 4 2.2066 -5.7038 2.9784 2.8122
|
||||
5 2 5 1.9461 -4.0000 2.9784 2.8122
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# bulk Ni in ADP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style adp
|
||||
pair_coeff * * Ni.adp Ni
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# AIREBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.airebo
|
||||
|
||||
replicate 17 16 2
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style airebo 3.0 1 1
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
# bulk CdTe via BOP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice custom 6.82884 &
|
||||
basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 &
|
||||
basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 &
|
||||
basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 &
|
||||
basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 2 box
|
||||
create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
|
||||
|
||||
pair_style bop
|
||||
pair_coeff * * CdTe.bop Cd Te
|
||||
mass 1 112.4
|
||||
mass 2 127.6
|
||||
|
||||
communicate single cutoff 14.7
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
# SiO2 for COMB potential
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
|
||||
read_data data.comb
|
||||
|
||||
mass 1 28.0855
|
||||
group type1 type 1
|
||||
compute charge1 type1 property/atom q
|
||||
compute q1 type1 reduce ave c_charge1
|
||||
mass 2 16.00
|
||||
group type2 type 2
|
||||
compute charge2 type2 property/atom q
|
||||
compute q2 type2 reduce ave c_charge2
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si O
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 10 delay 0 check yes
|
||||
|
||||
timestep 0.0002
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
|
||||
thermo_modify norm yes
|
||||
velocity all create 300.0 3482028
|
||||
fix 1 all nvt temp 300.0 300.0 0.1
|
||||
fix 2 all qeq/comb 10 0.001 file fq.out
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# DPD benchmark
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
communicate single vel yes
|
||||
|
||||
lattice fcc 3.0
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.0 87287 loop geom
|
||||
|
||||
pair_style dpd 1.0 1.0 928948
|
||||
pair_coeff 1 1 25.0 4.5
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.04
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
# bulk Cu in EAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style eam
|
||||
pair_coeff 1 1 Cu_u3.eam
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
# eFF benchmark of H plasma
|
||||
|
||||
units electron
|
||||
atom_style electron
|
||||
|
||||
read_data data.eff
|
||||
|
||||
pair_style eff/cut 12
|
||||
pair_coeff * *
|
||||
|
||||
neigh_modify one 6000 page 60000
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute effTemp all temp/eff
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step etotal pe ke temp press
|
||||
thermo_modify temp effTemp
|
||||
|
||||
fix 1 all nve/eff
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
# EIM benchmark
|
||||
# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
|
||||
# crystal can be annealed to the correct NaCl type of NaCl polycrystals
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.eim
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
timestep 0.0005
|
||||
thermo_style custom step pe pxx pyy pzz temp
|
||||
|
||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||
|
||||
fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
|
||||
# anneal in much longer run
|
||||
#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# FENE beadspring benchmark
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
special_bonds fene
|
||||
|
||||
read_data data.fene
|
||||
|
||||
neighbor 0.4 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
bond_style fene
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
|
||||
timestep 0.012
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,41 @@
|
|||
# Gay-Berne benchmark
|
||||
# biaxial ellipsoid mesogens in isotropic phase
|
||||
# shape: 2 1.5 1
|
||||
# cutoff 4.0 with skin 0.8
|
||||
# NPT, T=2.4, P=8.0
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
|
||||
# creation
|
||||
#lattice sc 0.22
|
||||
#region box block 0 32 0 32 0 32
|
||||
#create_box 1 box
|
||||
#create_atoms 1 box
|
||||
#set group all quat/random 982381
|
||||
|
||||
read_data data.gb
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
variable dof equal count(spheroid)+3
|
||||
compute_modify rot extra ${dof}
|
||||
|
||||
velocity all create 2.4 41787 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# equilibration
|
||||
#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
|
||||
#compute_modify 1_temp extra ${dof}
|
||||
#run 100
|
||||
#write_restart tmp.restart
|
||||
|
||||
fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
|
||||
run 100
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
# granular chute flow
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
read_data data.granular
|
||||
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
group bottom type 2
|
||||
group active subtract all bottom
|
||||
neigh_modify exclude group bottom bottom
|
||||
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# bulk Ni in MEAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,86 @@
|
|||
# Crack growth in notched 3D Peridynamic block
|
||||
|
||||
# Mesh spacing
|
||||
variable h equal 5.00e-4
|
||||
# Peridynamic horizon
|
||||
variable delta equal 3.0*${h}
|
||||
# Height of plate (meters)
|
||||
variable height equal 31.5*${h}
|
||||
# Width of plate (meters)
|
||||
variable width equal 39.5*${h}
|
||||
# Thickness of plate (meters)
|
||||
variable depth equal 24.5*${h}
|
||||
# Height of notch
|
||||
variable crackheight equal 10*${h}
|
||||
# Density of plate
|
||||
variable mydensity equal 2440.0
|
||||
# Elastic modulus of material
|
||||
variable myE equal 72.0e9
|
||||
# Strain energy release rate at branching
|
||||
variable myG equal 135.0
|
||||
# constant, but define it as a variable here
|
||||
variable pi equal 3.14159265358979323846
|
||||
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
variable myskin equal 2.0*${h}
|
||||
neighbor ${myskin} bin
|
||||
|
||||
lattice sc $h
|
||||
variable myxmin equal 0.0
|
||||
variable myxmax equal ${width}
|
||||
variable myymin equal 0.0
|
||||
variable myymax equal ${height}
|
||||
variable myzmin equal 0.0
|
||||
variable myzmax equal ${depth}
|
||||
region plate block &
|
||||
${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} &
|
||||
units box
|
||||
create_box 3 plate
|
||||
create_atoms 1 region plate
|
||||
|
||||
|
||||
pair_style peri/pmb
|
||||
variable myk equal (2.0/3.0)*${myE}
|
||||
|
||||
variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4)))
|
||||
variable mydelta equal (${delta}+(${delta}/100.0))
|
||||
variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta}))
|
||||
|
||||
variable tmpvar1 equal ${myymax}-${crackheight}
|
||||
variable tmpvar2 equal 0.5*${width}
|
||||
|
||||
region topleft block &
|
||||
0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} &
|
||||
units box
|
||||
region topright block &
|
||||
${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} &
|
||||
units box
|
||||
set region topleft type 2
|
||||
set region topright type 3
|
||||
pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0
|
||||
pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
set group all density ${mydensity}
|
||||
variable myvolume equal ($h)^3
|
||||
set group all volume ${myvolume}
|
||||
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
||||
fix F1 all nve
|
||||
|
||||
compute C1 all damage/atom
|
||||
|
||||
velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box
|
||||
|
||||
variable mystep equal &
|
||||
0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume}))
|
||||
timestep ${mystep}
|
||||
thermo 20
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,27 @@
|
|||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
|
||||
read_data data.protein
|
||||
|
||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||
fix 2 all npt temp 300.0 300.0 100.0 &
|
||||
z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
|
||||
special_bonds charmm
|
||||
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
|
||||
#replicate 7 8 10
|
||||
replicate 7 8 5
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 2 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
|
||||
replicate 7 8 10
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax/c NULL
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
# REBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.rebo
|
||||
|
||||
replicate 17 16 2
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style rebo
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
|
|
@ -0,0 +1,39 @@
|
|||
# SPC/E water box benchmark
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
read_data data.spce
|
||||
|
||||
replicate 2 4 1
|
||||
|
||||
pair_style lj/cut/coul/long 9.8 9.8
|
||||
kspace_style pppm 1.0e-4
|
||||
|
||||
pair_coeff 1 1 0.15535 3.166
|
||||
pair_coeff * 2 0.0000 0.0000
|
||||
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style none
|
||||
improper_style none
|
||||
|
||||
bond_coeff 1 1000.00 1.000
|
||||
angle_coeff 1 100.0 109.47
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
fix 1 all shake 0.0001 20 0 b 1 a 1
|
||||
fix 2 all nvt temp 300.0 300.0 100.0
|
||||
|
||||
velocity all create 300 432567 dist uniform
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style one
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# bulk Si via Stillinger-Weber
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# bulk Si via Tersoff
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style tersoff
|
||||
pair_coeff * * Si.tersoff Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,162 @@
|
|||
# meam data from vax files fcc,bcc,dia 11/4/92
|
||||
# elt lat z ielement atwt
|
||||
# alpha b0 b1 b2 b3 alat esub asub
|
||||
# t0 t1 t2 t3 rozero ibar
|
||||
|
||||
'Sn5' 'dia' 4. 50 118.
|
||||
5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
|
||||
1.0 2.00 5.756 -0.30 1. 0
|
||||
'Sn' 'dia' 4. 50 118.
|
||||
5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
|
||||
1.0 3.0 5.707 +0.30 1. 0
|
||||
'Cu' 'fcc' 12. 29 63.54
|
||||
5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
|
||||
1.0 3.13803254 2.49438711 2.95269237 1. 0
|
||||
'Ag' 'fcc' 12. 47 107.870
|
||||
5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
|
||||
1.0 5.54097609 2.45015783 1.28843988 1. 0
|
||||
'Au' 'fcc' 12. 79 196.967
|
||||
6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
|
||||
1.0 1.58956328 1.50776392 2.60609758 1. 0
|
||||
'Ni1' 'fcc' 12. 28 58.71
|
||||
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
|
||||
1.0 3.57 1.60 3.70 1.0 0
|
||||
'Ni2' 'fcc' 12. 28 58.71
|
||||
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
|
||||
1.0 3.57 1.60 3.70 1.0 3
|
||||
'Ni3' 'fcc' 12. 28 58.71
|
||||
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
|
||||
1.0 3.57 1.60 3.70 1.0 3
|
||||
'Ni4' 'fcc' 12. 28 58.71
|
||||
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
|
||||
1.0 3.57 1.60 3.70 1.0 0
|
||||
'Ni' 'fcc' 12. 28 58.71
|
||||
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
|
||||
1.0 1.692 4.987 3.683 1.0 1
|
||||
'Nix' 'fcc' 12. 28 58.71
|
||||
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
|
||||
1.0 0.00 0.000 3.683 1.0 1
|
||||
'Ni' 'fcc' 12. 28 58.71
|
||||
4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
|
||||
1.0 -4.052 13.14 3.786 1.0 1
|
||||
'Pd' 'fcc' 12. 46 106.4
|
||||
6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
|
||||
1.0 2.33573516 1.38343023 4.47989049 1. 0
|
||||
'Pt' 'fcc' 12. 78 195.09
|
||||
6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
|
||||
1.0 2.73335406 -1.3759593 3.29322278 1. 0
|
||||
'Al' 'fcc' 12. 13 26.9815
|
||||
4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
|
||||
1.0 -1.78 -2.21 8.01 0.6 0
|
||||
'Al' 'fcc' 12. 13 26.9815
|
||||
4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
|
||||
1.0 -0.251 -3.450 8.298 0.6 1
|
||||
'Al' 'fcc' 12. 13 26.9815
|
||||
4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
|
||||
1.0 -0.808 -2.614 8.298 0.6 1
|
||||
'Pb' 'fcc' 12. 82 207.19
|
||||
6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
|
||||
1.0 2.74022352 3.06323991 1.2 1. 0
|
||||
'Rh' 'fcc' 12. 45 102.905
|
||||
6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
|
||||
1.0 2.9900 4.60231784 4.8 1. 0
|
||||
'Ir' 'fcc' 12. 77 192.2
|
||||
6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
|
||||
1.0 1.50000 8.09942666 4.8 1. 0
|
||||
'Li' 'bcc' 8. 3 6.939
|
||||
2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
|
||||
1.0 0.26395017 0.44431129 -0.2 1. 0
|
||||
'Na' 'bcc' 8. 11 22.9898
|
||||
3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
|
||||
1.0 3.55398839 0.68807569 -0.2 1. 0
|
||||
'K' 'bcc' 8. 19 39.102
|
||||
3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
|
||||
1.0 5.09756981 0.69413264 -0.2 1. 0
|
||||
'V' 'bcc' 8. 23 50.942
|
||||
4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
|
||||
1.0 4.20161301 4.09946561 -1 1. 0
|
||||
'Nb' 'bcc' 8. 41 92.906
|
||||
4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
|
||||
1.0 3.75762849 3.82514598 -1 1. 0
|
||||
'Ta' 'bcc' 8. 73 180.948
|
||||
4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
|
||||
1.0 6.08617812 3.35255804 -2.9 1. 0
|
||||
'Cr' 'bcc' 8. 24 51.996
|
||||
5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
|
||||
1.0 -0.207535 12.2600006 -1.9 1. 0
|
||||
'Mo' 'bcc' 8. 42 95.94
|
||||
5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
|
||||
1.0 3.47727181 9.48582009 -2.9 1. 0
|
||||
'W' 'bcc' 8. 74 183.85
|
||||
5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
|
||||
1.0 3.16353338 8.24586928 -2.7 1. 0
|
||||
'WL' 'bcc' 8 74 183.85
|
||||
5.6831 6.54 1 1 1 3.1639 8.66 0.4
|
||||
1 -0.6 0.3 -8.7 1 3
|
||||
'Fe' 'bcc' 8. 26 55.847
|
||||
5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
|
||||
1.0 5.13579244 4.12042448 -2.7 1. 0
|
||||
'Si' 'dia' 4. 14 28.086
|
||||
4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
|
||||
1.0 3.30 5.105 -0.80 1. 1
|
||||
'Si97' 'dia' 4. 14 28.086
|
||||
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
|
||||
1.0 3.13 4.47 -1.80 2.05 0
|
||||
'Si92' 'dia' 4. 14 28.086
|
||||
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
|
||||
1.0 3.13 4.47 -1.80 2.35 0
|
||||
'Six' 'dia' 4 14 28.086
|
||||
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
|
||||
1.0 2.05 4.47 -1.8 2.05 0
|
||||
'Sixb' 'dia' 4 14 28.086
|
||||
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
|
||||
1.0 2.05 4.47 -1.8 2.5 0
|
||||
'Mg' 'hcp' 12. 12 24.305
|
||||
5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
|
||||
1.0 8.00 04.1 -02.0 1.0 0
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
|
||||
1.0 5.0 9.34 -1.00 2.25 1
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
|
||||
1.0 15. 2.09 -6.00 2.5 1
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
|
||||
1.0 10.5 1.54 -8.75 3.2 1
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
|
||||
1.0 10.3 1.54 -8.80 2.5 1
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
|
||||
1.0 15.0 1.74 -8.00 2.5 1
|
||||
'C' 'dia' 4. 6 12.0111
|
||||
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
|
||||
1.0 10.5 1.54 -8.75 3.2 1
|
||||
'h' 'dim' 1. 1 1.0079
|
||||
2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
|
||||
1.0 0.19 0.00 0.00 20.00 0
|
||||
'h' 'dim' 1. 1 1.0079
|
||||
2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
|
||||
1.0 -0.60 -0.80 -0.0 01.0 1
|
||||
'H' 'dim' 1. 1 1.0079
|
||||
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
|
||||
1.0 0.20 -0.10 0.0 0.5 0
|
||||
'H' 'dim' 1. 1 1.0079
|
||||
2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
|
||||
1.0 -0.5 -1.00 0.0 0.15 1
|
||||
'H' 'dim' 1. 1 1.0079
|
||||
2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
|
||||
1.0 -0.60 -0.80 -0.0 01.0 2
|
||||
'Hni' 'dim' 1. 1 1.0079
|
||||
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
|
||||
1.0 0.2 -0.1 0.0 0.5 0
|
||||
'Hni' 'dim' 1. 1 1.0079
|
||||
2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
|
||||
1.0 0.2 6.0 0.0 22.8 0
|
||||
'Vac' 'fcc' 12. 1 1.
|
||||
0 0 0.0 0 0.0 1E+08 0 1
|
||||
0 0 0 0 1. 0
|
||||
'zz' 'zzz' 99. 1 1.
|
||||
0 0 0.0 0 0.0 0. 0. 0.
|
||||
0 0 0 0 1. 0
|
||||
|
||||
|
|
@ -0,0 +1,52 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Ni in ADP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style adp
|
||||
pair_coeff * * Ni.adp Ni
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 25.3022 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -142400 0 -135782.09 20259.105
|
||||
100 793.05485 -139023.13 0 -135742.9 32175.694
|
||||
Loop time of 17.8688 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 17.078 (95.5745)
|
||||
Neigh time (%) = 0.677115 (3.78937)
|
||||
Comm time (%) = 0.0346231 (0.193763)
|
||||
Outpt time (%) = 0.000118971 (0.000665802)
|
||||
Other time (%) = 0.0789182 (0.441653)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 19911 ave 19911 max 19911 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1337035
|
||||
Ave neighs/atom = 41.7823
|
||||
Neighbor list builds = 13
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -0,0 +1,52 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Ni in ADP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style adp
|
||||
pair_coeff * * Ni.adp Ni
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 8.14011 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -142400 0 -135782.09 20259.105
|
||||
100 793.05485 -139023.13 0 -135742.9 32175.694
|
||||
Loop time of 4.95441 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 4.6421 (93.6964)
|
||||
Neigh time (%) = 0.176992 (3.57242)
|
||||
Comm time (%) = 0.110454 (2.22941)
|
||||
Outpt time (%) = 7.62939e-05 (0.00153992)
|
||||
Other time (%) = 0.0247837 (0.500235)
|
||||
|
||||
Nlocal: 8000 ave 8044 max 7960 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Nghost: 9131 ave 9171 max 9087 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 334259 ave 336108 max 332347 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1337035
|
||||
Ave neighs/atom = 41.7823
|
||||
Neighbor list builds = 13
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -0,0 +1,63 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# AIREBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.airebo
|
||||
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
60 atoms
|
||||
|
||||
replicate 17 16 2
|
||||
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32640 atoms
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style airebo 3.0 1 1
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 105.507 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -139299.7 0 -138034.03 8830.3329
|
||||
10 143.00954 -138633.58 0 -138030.23 32329.276
|
||||
20 219.32814 -138956.58 0 -138031.25 -3487.5421
|
||||
30 120.47567 -138535.14 0 -138026.86 11367.446
|
||||
40 158.54609 -138696.2 0 -138027.31 13272.949
|
||||
50 92.336357 -138415.63 0 -138026.07 23805.366
|
||||
60 182.26046 -138797.42 0 -138028.48 33008.508
|
||||
70 153.25324 -138676.08 0 -138029.52 3951.7505
|
||||
80 173.39519 -138762.84 0 -138031.3 20742.112
|
||||
90 193.98121 -138849.35 0 -138030.96 -10033.519
|
||||
100 193.18028 -138846.08 0 -138031.07 31990.015
|
||||
Loop time of 106.235 on 1 procs for 100 steps with 32640 atoms
|
||||
|
||||
Pair time (%) = 97.6504 (91.919)
|
||||
Neigh time (%) = 8.44267 (7.94714)
|
||||
Comm time (%) = 0.0546622 (0.0514539)
|
||||
Outpt time (%) = 0.00114608 (0.00107881)
|
||||
Other time (%) = 0.0864127 (0.0813409)
|
||||
|
||||
Nlocal: 32640 ave 32640 max 32640 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 48220 ave 48220 max 48220 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 2.22341e+07 ave 2.22341e+07 max 2.22341e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 22234140
|
||||
Ave neighs/atom = 681.193
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,63 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# AIREBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.airebo
|
||||
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
60 atoms
|
||||
|
||||
replicate 17 16 2
|
||||
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
32640 atoms
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style airebo 3.0 1 1
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 29.8097 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -139299.7 0 -138034.03 8830.3329
|
||||
10 143.00954 -138633.58 0 -138030.23 32329.276
|
||||
20 219.32814 -138956.58 0 -138031.25 -3487.5421
|
||||
30 120.47567 -138535.14 0 -138026.86 11367.446
|
||||
40 158.54609 -138696.2 0 -138027.31 13272.949
|
||||
50 92.336357 -138415.63 0 -138026.07 23805.366
|
||||
60 182.26046 -138797.42 0 -138028.48 33008.508
|
||||
70 153.25324 -138676.08 0 -138029.52 3951.7505
|
||||
80 173.39519 -138762.84 0 -138031.3 20742.112
|
||||
90 193.98121 -138849.35 0 -138030.96 -10033.519
|
||||
100 193.18028 -138846.08 0 -138031.07 31990.015
|
||||
Loop time of 29.0637 on 4 procs for 100 steps with 32640 atoms
|
||||
|
||||
Pair time (%) = 25.1182 (86.4249)
|
||||
Neigh time (%) = 2.97429 (10.2337)
|
||||
Comm time (%) = 0.940242 (3.23511)
|
||||
Outpt time (%) = 0.000824273 (0.00283609)
|
||||
Other time (%) = 0.0300676 (0.103454)
|
||||
|
||||
Nlocal: 8160 ave 8177 max 8143 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 22625.5 ave 22644 max 22608 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 5.55854e+06 ave 5.57118e+06 max 5.54428e+06 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 22234140
|
||||
Ave neighs/atom = 681.193
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,57 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk CdTe via BOP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style bop 4.9
|
||||
pair_coeff * * CdTe.bop Cd Te
|
||||
mass 1 112.4
|
||||
mass 2 127.6
|
||||
|
||||
communicate single cutoff 14.7
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 73.7078 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -69539.48 0 -65403.285 3468.3799
|
||||
100 572.83068 -67772.68 0 -65403.34 1847.9403
|
||||
Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 79.1627 (98.623)
|
||||
Neigh time (%) = 0.973292 (1.21255)
|
||||
Comm time (%) = 0.051837 (0.0645799)
|
||||
Outpt time (%) = 0.000120163 (0.000149702)
|
||||
Other time (%) = 0.0800123 (0.0996815)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 35071 ave 35071 max 35071 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 141090 ave 141090 max 141090 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 141090
|
||||
Ave neighs/atom = 4.40906
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,57 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk CdTe via BOP
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style bop 4.9
|
||||
pair_coeff * * CdTe.bop Cd Te
|
||||
mass 1 112.4
|
||||
mass 2 127.6
|
||||
|
||||
communicate single cutoff 14.7
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 26.6187 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -69539.48 0 -65403.285 3468.3799
|
||||
100 572.83068 -67772.68 0 -65403.34 1847.9403
|
||||
Loop time of 20.6725 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 19.6654 (95.1287)
|
||||
Neigh time (%) = 0.355175 (1.71811)
|
||||
Comm time (%) = 0.625993 (3.02815)
|
||||
Outpt time (%) = 7.26581e-05 (0.000351473)
|
||||
Other time (%) = 0.025782 (0.124717)
|
||||
|
||||
Nlocal: 8000 ave 8005 max 7996 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Nghost: 15171 ave 15175 max 15166 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 35272.5 ave 35327 max 35221 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 141090
|
||||
Ave neighs/atom = 4.40906
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,71 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# SiO2 for COMB potential
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
|
||||
read_data data.comb
|
||||
triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32400 atoms
|
||||
|
||||
mass 1 28.0855
|
||||
group type1 type 1
|
||||
10800 atoms in group type1
|
||||
compute charge1 type1 property/atom q
|
||||
compute q1 type1 reduce ave c_charge1
|
||||
mass 2 16.00
|
||||
group type2 type 2
|
||||
21600 atoms in group type2
|
||||
compute charge2 type2 property/atom q
|
||||
compute q2 type2 reduce ave c_charge2
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si O
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 10 delay 0 check yes
|
||||
|
||||
timestep 0.0002
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
|
||||
thermo_modify norm yes
|
||||
velocity all create 300.0 3482028
|
||||
fix 1 all nvt temp 300.0 300.0 0.1
|
||||
fix 2 all qeq/comb 10 0.001 file fq.out
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 95.0552 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume
|
||||
0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62
|
||||
10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62
|
||||
20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62
|
||||
30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62
|
||||
40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62
|
||||
50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62
|
||||
60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62
|
||||
70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62
|
||||
80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62
|
||||
90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62
|
||||
100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62
|
||||
Loop time of 648.075 on 1 procs for 100 steps with 32400 atoms
|
||||
|
||||
Pair time (%) = 151.932 (23.4435)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0529873 (0.00817611)
|
||||
Outpt time (%) = 0.0037415 (0.000577325)
|
||||
Other time (%) = 496.087 (76.5477)
|
||||
|
||||
Nlocal: 32400 ave 32400 max 32400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 42400 ave 42400 max 42400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.85289e+07 ave 1.85289e+07 max 1.85289e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18528904
|
||||
Ave neighs/atom = 571.88
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,71 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# SiO2 for COMB potential
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
|
||||
read_data data.comb
|
||||
triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32400 atoms
|
||||
|
||||
mass 1 28.0855
|
||||
group type1 type 1
|
||||
10800 atoms in group type1
|
||||
compute charge1 type1 property/atom q
|
||||
compute q1 type1 reduce ave c_charge1
|
||||
mass 2 16.00
|
||||
group type2 type 2
|
||||
21600 atoms in group type2
|
||||
compute charge2 type2 property/atom q
|
||||
compute q2 type2 reduce ave c_charge2
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si O
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 10 delay 0 check yes
|
||||
|
||||
timestep 0.0002
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
|
||||
thermo_modify norm yes
|
||||
velocity all create 300.0 3482028
|
||||
fix 1 all nvt temp 300.0 300.0 0.1
|
||||
fix 2 all qeq/comb 10 0.001 file fq.out
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 26.6527 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume
|
||||
0 300 -6.800513 -6.8392899 4.6301362 -11.469426 2.8887101 -1.444355 14558.344 462016.62
|
||||
10 271.62515 -6.8007192 -6.8358285 4.6332165 -11.469045 2.8882392 -1.4441196 14514.953 462016.62
|
||||
20 238.98408 -6.8009297 -6.8318199 4.6310324 -11.462852 2.8879087 -1.4439543 13651.411 462016.62
|
||||
30 210.3787 -6.8010518 -6.8282445 4.6294419 -11.457686 2.8878659 -1.4439329 12043.903 462016.62
|
||||
40 193.1516 -6.8010917 -6.8260577 4.6290792 -11.455137 2.8882154 -1.4441076 9835.5857 462016.62
|
||||
50 191.94742 -6.8010622 -6.8258726 4.630419 -11.456292 2.8890872 -1.4445436 6942.5175 462016.62
|
||||
60 207.61185 -6.800982 -6.8278171 4.63437 -11.462187 2.8904146 -1.4452072 3246.4843 462016.62
|
||||
70 236.98233 -6.8008686 -6.8315 4.6406466 -11.472147 2.8920875 -1.4460437 -1291.732 462016.62
|
||||
80 273.85158 -6.800735 -6.8361321 4.6488576 -11.48499 2.894141 -1.4470705 -6592.9936 462016.62
|
||||
90 310.76808 -6.8006054 -6.8407741 4.6597903 -11.500564 2.8962597 -1.4481298 -12439.324 462016.62
|
||||
100 340.98434 -6.8004987 -6.844573 4.67158 -11.516153 2.8982813 -1.4491406 -18618.072 462016.62
|
||||
Loop time of 166.681 on 4 procs for 100 steps with 32400 atoms
|
||||
|
||||
Pair time (%) = 38.5193 (23.1097)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.700634 (0.420345)
|
||||
Outpt time (%) = 0.00150448 (0.000902613)
|
||||
Other time (%) = 127.459 (76.4691)
|
||||
|
||||
Nlocal: 8100 ave 8106 max 8094 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 20650 ave 20686 max 20614 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 4.63223e+06 ave 4.63577e+06 max 4.62881e+06 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 18528904
|
||||
Ave neighs/atom = 571.88
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,52 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# DPD benchmark
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
communicate single vel yes
|
||||
|
||||
lattice fcc 3.0
|
||||
Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.0 87287 loop geom
|
||||
|
||||
pair_style dpd 1.0 1.0 928948
|
||||
pair_coeff 1 1 25.0 4.5
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.04
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 11.134 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 3.6872574 0 5.1872105 28.880274
|
||||
100 1.0246036 4.5727353 0 6.1095927 23.859969
|
||||
Loop time of 3.91185 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 1.94669 (49.7639)
|
||||
Neigh time (%) = 1.80933 (46.2524)
|
||||
Comm time (%) = 0.0754168 (1.92791)
|
||||
Outpt time (%) = 0.00010705 (0.00273656)
|
||||
Other time (%) = 0.0803113 (2.05303)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 14981 ave 14981 max 14981 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 660587 ave 660587 max 660587 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 660587
|
||||
Ave neighs/atom = 20.6433
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,52 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# DPD benchmark
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
communicate single vel yes
|
||||
|
||||
lattice fcc 3.0
|
||||
Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.0 87287 loop geom
|
||||
|
||||
pair_style dpd 1.0 1.0 928948
|
||||
pair_coeff 1 1 25.0 4.5
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.04
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 3.88609 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 3.6872574 0 5.1872105 28.911346
|
||||
100 1.0219182 4.5817845 0 6.1146139 23.803115
|
||||
Loop time of 1.10533 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.521759 (47.2037)
|
||||
Neigh time (%) = 0.488133 (44.1616)
|
||||
Comm time (%) = 0.0682133 (6.17129)
|
||||
Outpt time (%) = 7.55787e-05 (0.00683763)
|
||||
Other time (%) = 0.0271527 (2.45652)
|
||||
|
||||
Nlocal: 8000 ave 8014 max 7986 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 6744 ave 6764 max 6726 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 165107 ave 166433 max 163419 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 660428
|
||||
Ave neighs/atom = 20.6384
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,51 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Cu in EAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff 1 1 Cu_u3.eam
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 15.3728 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -113280 0 -106662.09 18703.573
|
||||
100 801.832 -109957.3 0 -106640.77 51322.821
|
||||
Loop time of 5.98814 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 5.27792 (88.1396)
|
||||
Neigh time (%) = 0.601851 (10.0507)
|
||||
Comm time (%) = 0.0318148 (0.531297)
|
||||
Outpt time (%) = 0.000111103 (0.00185539)
|
||||
Other time (%) = 0.0764399 (1.27652)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 19909 ave 19909 max 19909 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1207784
|
||||
Ave neighs/atom = 37.7433
|
||||
Neighbor list builds = 13
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,51 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Cu in EAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff 1 1 Cu_u3.eam
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.92442 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -113280 0 -106662.09 18703.573
|
||||
100 801.832 -109957.3 0 -106640.77 51322.821
|
||||
Loop time of 1.56165 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 1.35187 (86.5672)
|
||||
Neigh time (%) = 0.153887 (9.85413)
|
||||
Comm time (%) = 0.0361158 (2.31267)
|
||||
Outpt time (%) = 6.85453e-05 (0.0043893)
|
||||
Other time (%) = 0.0197011 (1.26156)
|
||||
|
||||
Nlocal: 8000 ave 8008 max 7993 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 9130.25 ave 9138 max 9122 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 301946 ave 302392 max 301360 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 1207784
|
||||
Ave neighs/atom = 37.7433
|
||||
Neighbor list builds = 13
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,70 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# eFF benchmark of H plasma
|
||||
|
||||
units electron
|
||||
atom_style electron
|
||||
|
||||
read_data data.eff
|
||||
orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style eff/cut 12
|
||||
pair_coeff * *
|
||||
|
||||
neigh_modify one 6000 page 60000
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute effTemp all temp/eff
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step etotal pe ke temp press
|
||||
thermo_modify temp effTemp
|
||||
|
||||
fix 1 all nve/eff
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 367.578 Mbytes
|
||||
Step TotEng PotEng KinEng Temp Press
|
||||
0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12
|
||||
5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12
|
||||
10 4046.5854 797.71165 3248.8737 42749.004 4.4690821e+12
|
||||
15 4046.5854 798.8949 3247.6905 42733.435 4.4651331e+12
|
||||
20 4046.5854 800.50332 3246.0821 42712.271 4.4610102e+12
|
||||
25 4046.5854 802.53206 3244.0534 42685.577 4.456716e+12
|
||||
30 4046.5855 804.97579 3241.6097 42653.422 4.4522535e+12
|
||||
35 4046.5855 807.82873 3238.7567 42615.883 4.4476257e+12
|
||||
40 4046.5855 811.08467 3235.5008 42573.041 4.4428357e+12
|
||||
45 4046.5855 814.73696 3231.8485 42524.984 4.437887e+12
|
||||
50 4046.5855 818.77851 3227.807 42471.806 4.432783e+12
|
||||
55 4046.5855 823.20183 3223.3837 42413.603 4.4275273e+12
|
||||
60 4046.5856 827.99901 3218.5866 42350.482 4.4221238e+12
|
||||
65 4046.5856 833.16176 3213.4238 42282.55 4.4165764e+12
|
||||
70 4046.5856 838.68137 3207.9042 42209.923 4.4108891e+12
|
||||
75 4046.5856 844.54877 3202.0369 42132.719 4.4050662e+12
|
||||
80 4046.5857 850.75454 3195.8311 42051.064 4.399112e+12
|
||||
85 4046.5857 857.28886 3189.2968 41965.085 4.393031e+12
|
||||
90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12
|
||||
95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12
|
||||
100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12
|
||||
Loop time of 691.429 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 690.897 (99.923)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.380233 (0.0549924)
|
||||
Outpt time (%) = 0.00317478 (0.000459162)
|
||||
Other time (%) = 0.148708 (0.0215073)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 114349 ave 114349 max 114349 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 8.10572e+07 ave 8.10572e+07 max 8.10572e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 81057159
|
||||
Ave neighs/atom = 2533.04
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,70 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# eFF benchmark of H plasma
|
||||
|
||||
units electron
|
||||
atom_style electron
|
||||
|
||||
read_data data.eff
|
||||
orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style eff/cut 12
|
||||
pair_coeff * *
|
||||
|
||||
neigh_modify one 6000 page 60000
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute effTemp all temp/eff
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step etotal pe ke temp press
|
||||
thermo_modify temp effTemp
|
||||
|
||||
fix 1 all nve/eff
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 98.5462 Mbytes
|
||||
Step TotEng PotEng KinEng Temp Press
|
||||
0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12
|
||||
5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12
|
||||
10 4046.5854 797.71165 3248.8737 42749.004 4.4690821e+12
|
||||
15 4046.5854 798.8949 3247.6905 42733.435 4.4651331e+12
|
||||
20 4046.5854 800.50332 3246.0821 42712.271 4.4610102e+12
|
||||
25 4046.5854 802.53206 3244.0534 42685.577 4.456716e+12
|
||||
30 4046.5855 804.97579 3241.6097 42653.422 4.4522535e+12
|
||||
35 4046.5855 807.82873 3238.7567 42615.883 4.4476257e+12
|
||||
40 4046.5855 811.08467 3235.5008 42573.041 4.4428357e+12
|
||||
45 4046.5855 814.73696 3231.8485 42524.984 4.437887e+12
|
||||
50 4046.5855 818.77851 3227.807 42471.806 4.432783e+12
|
||||
55 4046.5855 823.20183 3223.3837 42413.603 4.4275273e+12
|
||||
60 4046.5856 827.99901 3218.5866 42350.482 4.4221238e+12
|
||||
65 4046.5856 833.16176 3213.4238 42282.55 4.4165764e+12
|
||||
70 4046.5856 838.68137 3207.9042 42209.923 4.4108891e+12
|
||||
75 4046.5856 844.54877 3202.0369 42132.719 4.4050662e+12
|
||||
80 4046.5857 850.75454 3195.8311 42051.064 4.399112e+12
|
||||
85 4046.5857 857.28886 3189.2968 41965.085 4.393031e+12
|
||||
90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12
|
||||
95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12
|
||||
100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12
|
||||
Loop time of 186.181 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 176.315 (94.701)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 9.78075 (5.25336)
|
||||
Outpt time (%) = 0.00258493 (0.0013884)
|
||||
Other time (%) = 0.082338 (0.0442248)
|
||||
|
||||
Nlocal: 8000 ave 8112 max 7875 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 65589 ave 66004 max 65177 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 2.02643e+07 ave 2.11126e+07 max 1.94058e+07 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 81057159
|
||||
Ave neighs/atom = 2533.04
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,53 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# EIM benchmark
|
||||
# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
|
||||
# crystal can be annealed to the correct NaCl type of NaCl polycrystals
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.eim
|
||||
orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
timestep 0.0005
|
||||
thermo_style custom step pe pxx pyy pzz temp
|
||||
|
||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||
|
||||
fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
|
||||
# anneal in much longer run
|
||||
#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 16.2156 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -90567.58 -117883.6 -118039.81 -117894.07 1400
|
||||
100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
|
||||
Loop time of 17.9236 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 15.6228 (87.1633)
|
||||
Neigh time (%) = 2.00511 (11.187)
|
||||
Comm time (%) = 0.0502045 (0.280103)
|
||||
Outpt time (%) = 0.000332117 (0.00185296)
|
||||
Other time (%) = 0.245142 (1.36771)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 21505 ave 21505 max 21505 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1583901
|
||||
Ave neighs/atom = 49.4969
|
||||
Neighbor list builds = 37
|
||||
Dangerous builds = 12
|
||||
|
|
@ -0,0 +1,53 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# EIM benchmark
|
||||
# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
|
||||
# crystal can be annealed to the correct NaCl type of NaCl polycrystals
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.eim
|
||||
orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
|
||||
1 by 4 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
timestep 0.0005
|
||||
thermo_style custom step pe pxx pyy pzz temp
|
||||
|
||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||
|
||||
fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
|
||||
# anneal in much longer run
|
||||
#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.81914 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -90567.58 -117883.6 -118039.81 -117894.07 1400
|
||||
100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
|
||||
Loop time of 4.64014 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 4.00505 (86.3132)
|
||||
Neigh time (%) = 0.510816 (11.0086)
|
||||
Comm time (%) = 0.0515542 (1.11105)
|
||||
Outpt time (%) = 0.000117719 (0.00253697)
|
||||
Other time (%) = 0.0726004 (1.56462)
|
||||
|
||||
Nlocal: 8000 ave 8000 max 8000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 9460.25 ave 9469 max 9449 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Neighs: 395975 ave 397239 max 394616 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1583901
|
||||
Ave neighs/atom = 49.4969
|
||||
Neighbor list builds = 37
|
||||
Dangerous builds = 12
|
||||
|
|
@ -0,0 +1,58 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# FENE beadspring benchmark
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
special_bonds fene
|
||||
|
||||
read_data data.fene
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
31680 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
neighbor 0.4 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
bond_style fene
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
|
||||
timestep 0.012
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 11.5156 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
|
||||
100 0.9729966 0.4361122 20.507698 22.40326 4.6548819
|
||||
Loop time of 0.916534 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.200358 (21.8604)
|
||||
Bond time (%) = 0.0873125 (9.52637)
|
||||
Neigh time (%) = 0.367993 (40.1505)
|
||||
Comm time (%) = 0.0293641 (3.20382)
|
||||
Outpt time (%) = 0.000102043 (0.0111336)
|
||||
Other time (%) = 0.231404 (25.2478)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 9493 ave 9493 max 9493 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 155873 ave 155873 max 155873 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 155873
|
||||
Ave neighs/atom = 4.87103
|
||||
Ave special neighs/atom = 1.98
|
||||
Neighbor list builds = 20
|
||||
Dangerous builds = 20
|
||||
|
|
@ -0,0 +1,58 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# FENE beadspring benchmark
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
special_bonds fene
|
||||
|
||||
read_data data.fene
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
31680 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
neighbor 0.4 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
bond_style fene
|
||||
bond_coeff 1 30.0 1.5 1.0 1.0
|
||||
|
||||
pair_style lj/cut 1.12
|
||||
pair_modify shift yes
|
||||
pair_coeff 1 1 1.0 1.0 1.12
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin 1.0 1.0 10.0 904297
|
||||
|
||||
timestep 0.012
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.85535 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
|
||||
100 0.9736748 0.44378481 20.502389 22.40664 4.7809557
|
||||
Loop time of 0.242779 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.0495595 (20.4134)
|
||||
Bond time (%) = 0.0221654 (9.12986)
|
||||
Neigh time (%) = 0.0930593 (38.3309)
|
||||
Comm time (%) = 0.019502 (8.03285)
|
||||
Outpt time (%) = 5.23329e-05 (0.0215558)
|
||||
Other time (%) = 0.0584403 (24.0714)
|
||||
|
||||
Nlocal: 8000 ave 8023 max 7978 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Nghost: 4158.75 ave 4175 max 4145 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 38940 ave 39184 max 38640 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 155760
|
||||
Ave neighs/atom = 4.8675
|
||||
Ave special neighs/atom = 1.98
|
||||
Neighbor list builds = 20
|
||||
Dangerous builds = 20
|
||||
|
|
@ -0,0 +1,76 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# Gay-Berne benchmark
|
||||
# biaxial ellipsoid mesogens in isotropic phase
|
||||
# shape: 2 1.5 1
|
||||
# cutoff 4.0 with skin 0.8
|
||||
# NPT, T=2.4, P=8.0
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
|
||||
# creation
|
||||
#lattice sc 0.22
|
||||
#region box block 0 32 0 32 0 32
|
||||
#create_box 1 box
|
||||
#create_atoms 1 box
|
||||
#set group all quat/random 982381
|
||||
|
||||
read_data data.gb
|
||||
orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32768 atoms
|
||||
32768 velocities
|
||||
32768 ellipsoids
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
32768 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+3
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 32771
|
||||
|
||||
velocity all create 2.4 41787 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# equilibration
|
||||
#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
|
||||
#compute_modify 1_temp extra ${dof}
|
||||
#run 100
|
||||
#write_restart tmp.restart
|
||||
|
||||
fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
|
||||
run 100
|
||||
Memory usage per processor = 26.9944 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09
|
||||
20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16
|
||||
40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23
|
||||
60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77
|
||||
80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24
|
||||
100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83
|
||||
Loop time of 72.0749 on 1 procs for 100 steps with 32768 atoms
|
||||
|
||||
Pair time (%) = 70.3565 (97.6157)
|
||||
Neigh time (%) = 0.493162 (0.684236)
|
||||
Comm time (%) = 0.132031 (0.183186)
|
||||
Outpt time (%) = 0.000532866 (0.000739322)
|
||||
Other time (%) = 1.09272 (1.5161)
|
||||
|
||||
Nlocal: 32768 ave 32768 max 32768 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 25669 ave 25669 max 25669 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2.30433e+06 ave 2.30433e+06 max 2.30433e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2304332
|
||||
Ave neighs/atom = 70.3226
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 3
|
||||
|
|
@ -0,0 +1,76 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# Gay-Berne benchmark
|
||||
# biaxial ellipsoid mesogens in isotropic phase
|
||||
# shape: 2 1.5 1
|
||||
# cutoff 4.0 with skin 0.8
|
||||
# NPT, T=2.4, P=8.0
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
|
||||
# creation
|
||||
#lattice sc 0.22
|
||||
#region box block 0 32 0 32 0 32
|
||||
#create_box 1 box
|
||||
#create_atoms 1 box
|
||||
#set group all quat/random 982381
|
||||
|
||||
read_data data.gb
|
||||
orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32768 atoms
|
||||
32768 velocities
|
||||
32768 ellipsoids
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
32768 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+3
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 32771
|
||||
|
||||
velocity all create 2.4 41787 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# equilibration
|
||||
#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
|
||||
#compute_modify 1_temp extra ${dof}
|
||||
#run 100
|
||||
#write_restart tmp.restart
|
||||
|
||||
fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
|
||||
run 100
|
||||
Memory usage per processor = 10.6989 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09
|
||||
20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16
|
||||
40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23
|
||||
60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77
|
||||
80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24
|
||||
100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83
|
||||
Loop time of 19.8423 on 4 procs for 100 steps with 32768 atoms
|
||||
|
||||
Pair time (%) = 18.0297 (90.865)
|
||||
Neigh time (%) = 0.126858 (0.639331)
|
||||
Comm time (%) = 1.38594 (6.98475)
|
||||
Outpt time (%) = 0.000399113 (0.00201142)
|
||||
Other time (%) = 0.299395 (1.50887)
|
||||
|
||||
Nlocal: 8192 ave 8215 max 8166 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 11972.5 ave 11984 max 11959 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Neighs: 576083 ave 579616 max 572161 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2304332
|
||||
Ave neighs/atom = 70.3226
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 3
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# granular chute flow
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
read_data data.granular
|
||||
orthogonal box = (0 0 0) to (40 20 37.2886)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
group bottom type 2
|
||||
912 atoms in group bottom
|
||||
group active subtract all bottom
|
||||
31088 atoms in group active
|
||||
neigh_modify exclude group bottom bottom
|
||||
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 35.056 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 32000 784139.13 1601.1263 29833.783
|
||||
100 32000 784292.08 1571.0968 29834.707
|
||||
Loop time of 0.666637 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.411868 (61.783)
|
||||
Neigh time (%) = 0.049587 (7.43838)
|
||||
Comm time (%) = 0.0233159 (3.49754)
|
||||
Outpt time (%) = 0.000216007 (0.0324025)
|
||||
Other time (%) = 0.18165 (27.2487)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5463 ave 5463 max 5463 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 115133 ave 115133 max 115133 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 115133
|
||||
Ave neighs/atom = 3.59791
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# granular chute flow
|
||||
|
||||
units lj
|
||||
atom_style sphere
|
||||
boundary p p fs
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
read_data data.granular
|
||||
orthogonal box = (0 0 0) to (40 20 37.2886)
|
||||
2 by 1 by 2 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
group bottom type 2
|
||||
912 atoms in group bottom
|
||||
group active subtract all bottom
|
||||
31088 atoms in group active
|
||||
neigh_modify exclude group bottom bottom
|
||||
|
||||
fix 1 all gravity 1.0 chute 26.0
|
||||
fix 2 bottom freeze
|
||||
fix 3 active nve/sphere
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo_modify norm no
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 15.3108 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 32000 784139.13 1601.1263 29833.783
|
||||
100 32000 784292.08 1571.0968 29834.707
|
||||
Loop time of 0.155661 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.0724595 (46.5496)
|
||||
Neigh time (%) = 0.0113012 (7.26016)
|
||||
Comm time (%) = 0.0168278 (10.8105)
|
||||
Outpt time (%) = 0.000223458 (0.143554)
|
||||
Other time (%) = 0.0548489 (35.2362)
|
||||
|
||||
Nlocal: 8000 ave 8008 max 7992 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2439 ave 2450 max 2428 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 29500.5 ave 30488 max 28513 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 118002
|
||||
Ave neighs/atom = 3.68756
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,50 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 14.4474 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.75745998 -5.7584998 0 -4.6223453 0.20729996
|
||||
Loop time of 2.56328 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 1.93274 (75.4008)
|
||||
Neigh time (%) = 0.53491 (20.8682)
|
||||
Comm time (%) = 0.0289466 (1.12928)
|
||||
Outpt time (%) = 0.000109911 (0.0042879)
|
||||
Other time (%) = 0.0665786 (2.5974)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 19669 ave 19669 max 19669 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1203176
|
||||
Ave neighs/atom = 37.5992
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,50 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.61801 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.75745998 -5.7584998 0 -4.6223453 0.20729996
|
||||
Loop time of 0.720234 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.515158 (71.5264)
|
||||
Neigh time (%) = 0.143012 (19.8563)
|
||||
Comm time (%) = 0.0423787 (5.88401)
|
||||
Outpt time (%) = 0.000118494 (0.0164522)
|
||||
Other time (%) = 0.0195675 (2.71682)
|
||||
|
||||
Nlocal: 8000 ave 8041 max 7958 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 9011 ave 9065 max 8961 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 300794 ave 304843 max 297317 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1203176
|
||||
Ave neighs/atom = 37.5992
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Ni in MEAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 56.0952 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -142400 0 -135782.09 20259.18
|
||||
50 885.10702 -139411.51 0 -135750.54 32425.433
|
||||
100 895.5097 -139454.3 0 -135750.3 31804.187
|
||||
Loop time of 42.1683 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 41.4542 (98.3066)
|
||||
Neigh time (%) = 0.597845 (1.41776)
|
||||
Comm time (%) = 0.0312274 (0.0740541)
|
||||
Outpt time (%) = 0.000230074 (0.000545609)
|
||||
Other time (%) = 0.084774 (0.201037)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 13576 ave 13576 max 13576 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 780360 ave 780360 max 780360 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1560720
|
||||
Ave neighs/atom = 48.7725
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Ni in MEAM
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4
|
||||
|
||||
velocity all create 1600.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.005
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 18.4054 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -142400 0 -135782.09 20259.18
|
||||
50 885.10702 -139411.51 0 -135750.54 32425.433
|
||||
100 895.5097 -139454.3 0 -135750.3 31804.187
|
||||
Loop time of 11.2927 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 10.9598 (97.0519)
|
||||
Neigh time (%) = 0.155562 (1.37754)
|
||||
Comm time (%) = 0.149276 (1.32188)
|
||||
Outpt time (%) = 0.000140548 (0.00124459)
|
||||
Other time (%) = 0.0279386 (0.247404)
|
||||
|
||||
Nlocal: 8000 ave 8045 max 7947 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Nghost: 6066.75 ave 6120 max 6021 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 195090 ave 196403 max 193697 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
FullNghs: 390180 ave 392616 max 387490 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1560720
|
||||
Ave neighs/atom = 48.7725
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,187 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# Crack growth in notched 3D Peridynamic block
|
||||
|
||||
# Mesh spacing
|
||||
variable h equal 5.00e-4
|
||||
# Peridynamic horizon
|
||||
variable delta equal 3.0*${h}
|
||||
variable delta equal 3.0*0.00050000000000000001041
|
||||
# Height of plate (meters)
|
||||
variable height equal 31.5*${h}
|
||||
variable height equal 31.5*0.00050000000000000001041
|
||||
# Width of plate (meters)
|
||||
variable width equal 39.5*${h}
|
||||
variable width equal 39.5*0.00050000000000000001041
|
||||
# Thickness of plate (meters)
|
||||
variable depth equal 24.5*${h}
|
||||
variable depth equal 24.5*0.00050000000000000001041
|
||||
# Height of notch
|
||||
variable crackheight equal 10*${h}
|
||||
variable crackheight equal 10*0.00050000000000000001041
|
||||
# Density of plate
|
||||
variable mydensity equal 2440.0
|
||||
# Elastic modulus of material
|
||||
variable myE equal 72.0e9
|
||||
# Strain energy release rate at branching
|
||||
variable myG equal 135.0
|
||||
# constant, but define it as a variable here
|
||||
variable pi equal 3.14159265358979323846
|
||||
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
variable myskin equal 2.0*${h}
|
||||
variable myskin equal 2.0*0.00050000000000000001041
|
||||
neighbor ${myskin} bin
|
||||
neighbor 0.0010000000000000000208 bin
|
||||
|
||||
lattice sc $h
|
||||
lattice sc 0.00050000000000000001041
|
||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||
variable myxmin equal 0.0
|
||||
variable myxmax equal ${width}
|
||||
variable myxmax equal 0.019750000000000000194
|
||||
variable myymin equal 0.0
|
||||
variable myymax equal ${height}
|
||||
variable myymax equal 0.015750000000000000111
|
||||
variable myzmin equal 0.0
|
||||
variable myzmax equal ${depth}
|
||||
variable myzmax equal 0.012250000000000000472
|
||||
region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
create_box 3 plate
|
||||
Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 region plate
|
||||
Created 32000 atoms
|
||||
|
||||
|
||||
pair_style peri/pmb
|
||||
variable myk equal (2.0/3.0)*${myE}
|
||||
variable myk equal (2.0/3.0)*72000000000
|
||||
|
||||
variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(3.141592653589793116*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(3.141592653589793116*(0.0015000000000000000312^4)))
|
||||
variable mydelta equal (${delta}+(${delta}/100.0))
|
||||
variable mydelta equal (0.0015000000000000000312+(${delta}/100.0))
|
||||
variable mydelta equal (0.0015000000000000000312+(0.0015000000000000000312/100.0))
|
||||
variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015000000000000000312))
|
||||
|
||||
variable tmpvar1 equal ${myymax}-${crackheight}
|
||||
variable tmpvar1 equal 0.015750000000000000111-${crackheight}
|
||||
variable tmpvar1 equal 0.015750000000000000111-0.0050000000000000001041
|
||||
variable tmpvar2 equal 0.5*${width}
|
||||
variable tmpvar2 equal 0.5*0.019750000000000000194
|
||||
|
||||
region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
set region topleft type 2
|
||||
5000 settings made for type
|
||||
set region topright type 3
|
||||
5000 settings made for type
|
||||
pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0
|
||||
pair_coeff 2 3 5.4324887242033602757e+22 0.0 ${mys0} 0.0
|
||||
pair_coeff 2 3 5.4324887242033602757e+22 0.0 0.0010206207261596576558 0.0
|
||||
pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
set group all density ${mydensity}
|
||||
set group all density 2440
|
||||
32000 settings made for density
|
||||
variable myvolume equal ($h)^3
|
||||
variable myvolume equal (0.00050000000000000001041)^3
|
||||
set group all volume ${myvolume}
|
||||
set group all volume 1.2500000000000000779e-10
|
||||
32000 settings made for volume
|
||||
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
||||
fix F1 all nve
|
||||
|
||||
compute C1 all damage/atom
|
||||
|
||||
velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box
|
||||
velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box
|
||||
velocity all ramp vx -10.0 10.0 x 0 0.019750000000000000194 units box
|
||||
|
||||
variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*1.2500000000000000779e-10))
|
||||
timestep ${mystep}
|
||||
timestep 2.1193149239622597698e-08
|
||||
thermo 20
|
||||
|
||||
run 100
|
||||
Peridynamic bonds:
|
||||
total # of bonds = 3457032
|
||||
bonds/atom = 108.032
|
||||
Memory usage per processor = 145.482 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06
|
||||
20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06
|
||||
40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06
|
||||
60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06
|
||||
80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06
|
||||
100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06
|
||||
Loop time of 23.8636 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 23.7778 (99.6409)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 9.84669e-05 (0.000412625)
|
||||
Outpt time (%) = 0.000550747 (0.0023079)
|
||||
Other time (%) = 0.0850549 (0.356422)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6.74442e+06 ave 6.74442e+06 max 6.74442e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.34888e+07 ave 1.34888e+07 max 1.34888e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13488836
|
||||
Ave neighs/atom = 421.526
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,187 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# Crack growth in notched 3D Peridynamic block
|
||||
|
||||
# Mesh spacing
|
||||
variable h equal 5.00e-4
|
||||
# Peridynamic horizon
|
||||
variable delta equal 3.0*${h}
|
||||
variable delta equal 3.0*0.00050000000000000001041
|
||||
# Height of plate (meters)
|
||||
variable height equal 31.5*${h}
|
||||
variable height equal 31.5*0.00050000000000000001041
|
||||
# Width of plate (meters)
|
||||
variable width equal 39.5*${h}
|
||||
variable width equal 39.5*0.00050000000000000001041
|
||||
# Thickness of plate (meters)
|
||||
variable depth equal 24.5*${h}
|
||||
variable depth equal 24.5*0.00050000000000000001041
|
||||
# Height of notch
|
||||
variable crackheight equal 10*${h}
|
||||
variable crackheight equal 10*0.00050000000000000001041
|
||||
# Density of plate
|
||||
variable mydensity equal 2440.0
|
||||
# Elastic modulus of material
|
||||
variable myE equal 72.0e9
|
||||
# Strain energy release rate at branching
|
||||
variable myG equal 135.0
|
||||
# constant, but define it as a variable here
|
||||
variable pi equal 3.14159265358979323846
|
||||
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
variable myskin equal 2.0*${h}
|
||||
variable myskin equal 2.0*0.00050000000000000001041
|
||||
neighbor ${myskin} bin
|
||||
neighbor 0.0010000000000000000208 bin
|
||||
|
||||
lattice sc $h
|
||||
lattice sc 0.00050000000000000001041
|
||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||
variable myxmin equal 0.0
|
||||
variable myxmax equal ${width}
|
||||
variable myxmax equal 0.019750000000000000194
|
||||
variable myymin equal 0.0
|
||||
variable myymax equal ${height}
|
||||
variable myymax equal 0.015750000000000000111
|
||||
variable myzmin equal 0.0
|
||||
variable myzmax equal ${depth}
|
||||
variable myzmax equal 0.012250000000000000472
|
||||
region plate block ${myxmin} ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 ${myxmax} ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 ${myymin} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 ${myzmax} units box
|
||||
region plate block 0 0.019750000000000000194 0 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
create_box 3 plate
|
||||
Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 region plate
|
||||
Created 32000 atoms
|
||||
|
||||
|
||||
pair_style peri/pmb
|
||||
variable myk equal (2.0/3.0)*${myE}
|
||||
variable myk equal (2.0/3.0)*72000000000
|
||||
|
||||
variable myc equal ((18.0*${myk})/(${pi}*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(${pi}*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(3.141592653589793116*(${delta}^4)))
|
||||
variable myc equal ((18.0*48000000000)/(3.141592653589793116*(0.0015000000000000000312^4)))
|
||||
variable mydelta equal (${delta}+(${delta}/100.0))
|
||||
variable mydelta equal (0.0015000000000000000312+(${delta}/100.0))
|
||||
variable mydelta equal (0.0015000000000000000312+(0.0015000000000000000312/100.0))
|
||||
variable mys0 equal sqrt((5.0*${myG})/(9.0*${myk}*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*${myk}*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*${delta}))
|
||||
variable mys0 equal sqrt((5.0*135)/(9.0*48000000000*0.0015000000000000000312))
|
||||
|
||||
variable tmpvar1 equal ${myymax}-${crackheight}
|
||||
variable tmpvar1 equal 0.015750000000000000111-${crackheight}
|
||||
variable tmpvar1 equal 0.015750000000000000111-0.0050000000000000001041
|
||||
variable tmpvar2 equal 0.5*${width}
|
||||
variable tmpvar2 equal 0.5*0.019750000000000000194
|
||||
|
||||
region topleft block 0.0 ${tmpvar2} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box
|
||||
region topleft block 0.0 0.0098750000000000000971 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
region topright block ${tmpvar2} ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 ${myxmax} ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 ${tmpvar1} ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 ${myymax} ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 ${myzmin} ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 ${myzmax} units box
|
||||
region topright block 0.0098750000000000000971 0.019750000000000000194 0.01074999999999999914 0.015750000000000000111 0 0.012250000000000000472 units box
|
||||
set region topleft type 2
|
||||
5000 settings made for type
|
||||
set region topright type 3
|
||||
5000 settings made for type
|
||||
pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 1 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 2 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 2 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 3 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 3 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 2 3 ${myc} 0.0 ${mys0} 0.0
|
||||
pair_coeff 2 3 5.4324887242033602757e+22 0.0 ${mys0} 0.0
|
||||
pair_coeff 2 3 5.4324887242033602757e+22 0.0 0.0010206207261596576558 0.0
|
||||
pair_coeff 1 2 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 2 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
pair_coeff 1 3 ${myc} ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 ${mydelta} ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 ${mys0} 0.0
|
||||
pair_coeff 1 3 5.4324887242033602757e+22 0.0015150000000000000706 0.0010206207261596576558 0.0
|
||||
set group all density ${mydensity}
|
||||
set group all density 2440
|
||||
32000 settings made for density
|
||||
variable myvolume equal ($h)^3
|
||||
variable myvolume equal (0.00050000000000000001041)^3
|
||||
set group all volume ${myvolume}
|
||||
set group all volume 1.2500000000000000779e-10
|
||||
32000 settings made for volume
|
||||
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
||||
fix F1 all nve
|
||||
|
||||
compute C1 all damage/atom
|
||||
|
||||
velocity all ramp vx -10.0 10.0 x ${myxmin} ${myxmax} units box
|
||||
velocity all ramp vx -10.0 10.0 x 0 ${myxmax} units box
|
||||
velocity all ramp vx -10.0 10.0 x 0 0.019750000000000000194 units box
|
||||
|
||||
variable mystep equal 0.8*sqrt((2.0*${mydensity})/(512*(${myc}/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(${myc}/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/$h)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*${myvolume}))
|
||||
variable mystep equal 0.8*sqrt((2.0*2440)/(512*(5.4324887242033602757e+22/0.00050000000000000001041)*1.2500000000000000779e-10))
|
||||
timestep ${mystep}
|
||||
timestep 2.1193149239622597698e-08
|
||||
thermo 20
|
||||
|
||||
run 100
|
||||
Peridynamic bonds:
|
||||
total # of bonds = 3457032
|
||||
bonds/atom = 108.032
|
||||
Memory usage per processor = 54.0347 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06
|
||||
20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06
|
||||
40 1.3041477e+27 4.6848143e+08 0 1.332729e+09 1.5875756e+14 3.6292128e-06
|
||||
60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06
|
||||
80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06
|
||||
100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06
|
||||
Loop time of 6.30757 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 5.98077 (94.8189)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.299014 (4.74056)
|
||||
Outpt time (%) = 0.000436008 (0.00691246)
|
||||
Other time (%) = 0.0273517 (0.433634)
|
||||
|
||||
Nlocal: 8000 ave 8000 max 8000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5125 ave 5125 max 5125 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.6861e+06 ave 1.77502e+06 max 1.60625e+06 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
FullNghs: 3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 13488836
|
||||
Ave neighs/atom = 421.526
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,93 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
|
||||
read_data data.protein
|
||||
4 = max bonds/atom
|
||||
8 = max angles/atom
|
||||
18 = max dihedrals/atom
|
||||
2 = max impropers/atom
|
||||
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
27723 bonds
|
||||
40467 angles
|
||||
56829 dihedrals
|
||||
1034 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
12 = max # of 1-3 neighbors
|
||||
24 = max # of 1-4 neighbors
|
||||
26 = max # of special neighbors
|
||||
|
||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||
1617 = # of size 2 clusters
|
||||
3633 = # of size 3 clusters
|
||||
747 = # of size 4 clusters
|
||||
4233 = # of frozen angles
|
||||
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
|
||||
special_bonds charmm
|
||||
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
|
||||
run 100
|
||||
PPPM initialization ...
|
||||
G vector (1/distance) = 0.248831
|
||||
grid = 25 32 32
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.025142
|
||||
estimated relative force accuracy = 7.57143e-05
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 41070 25600 12321
|
||||
Memory usage per processor = 139.274 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397
|
||||
PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742
|
||||
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
|
||||
E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030
|
||||
Volume = 307995.0335
|
||||
---------------- Step 100 ----- CPU = 36.1778 (sec) ----------------
|
||||
TotEng = -25290.7641 KinEng = 21592.0080 Temp = 301.0920
|
||||
PotEng = -46882.7721 E_bond = 2567.9806 E_angle = 10781.9408
|
||||
E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804
|
||||
E_coul = 206654.9996 E_long = -270400.7390 Press = 6.9875
|
||||
Volume = 308133.9900
|
||||
Loop time of 36.1779 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 25.7884 (71.2822)
|
||||
Bond time (%) = 1.2794 (3.53643)
|
||||
Kspce time (%) = 3.29168 (9.0986)
|
||||
Neigh time (%) = 4.43537 (12.2599)
|
||||
Comm time (%) = 0.0717564 (0.198343)
|
||||
Outpt time (%) = 0.000114918 (0.000317646)
|
||||
Other time (%) = 1.31117 (3.62423)
|
||||
|
||||
FFT time (% of Kspce) = 0.27822 (8.45222)
|
||||
FFT Gflps 3d (1d only) = 1.86794 3.25864
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 47958 ave 47958 max 47958 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 12028107
|
||||
Ave neighs/atom = 375.878
|
||||
Ave special neighs/atom = 7.43187
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,93 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
pair_style lj/charmm/coul/long 8.0 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
|
||||
read_data data.protein
|
||||
4 = max bonds/atom
|
||||
8 = max angles/atom
|
||||
18 = max dihedrals/atom
|
||||
2 = max impropers/atom
|
||||
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32000 atoms
|
||||
32000 velocities
|
||||
27723 bonds
|
||||
40467 angles
|
||||
56829 dihedrals
|
||||
1034 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
12 = max # of 1-3 neighbors
|
||||
24 = max # of 1-4 neighbors
|
||||
26 = max # of special neighbors
|
||||
|
||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||
1617 = # of size 2 clusters
|
||||
3633 = # of size 3 clusters
|
||||
747 = # of size 4 clusters
|
||||
4233 = # of frozen angles
|
||||
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||
|
||||
special_bonds charmm
|
||||
|
||||
thermo_style multi
|
||||
timestep 2.0
|
||||
|
||||
run 100
|
||||
PPPM initialization ...
|
||||
G vector (1/distance) = 0.248831
|
||||
grid = 25 32 32
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.025142
|
||||
estimated relative force accuracy = 7.57143e-05
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 13230 6400 5670
|
||||
Memory usage per processor = 54.5952 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -25356.2055 KinEng = 21444.8313 Temp = 299.0397
|
||||
PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742
|
||||
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
|
||||
E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030
|
||||
Volume = 307995.0335
|
||||
---------------- Step 100 ----- CPU = 9.8819 (sec) ----------------
|
||||
TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920
|
||||
PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408
|
||||
E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804
|
||||
E_coul = 206654.9995 E_long = -270400.7390 Press = 6.9875
|
||||
Volume = 308133.9900
|
||||
Loop time of 9.88193 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 6.69935 (67.794)
|
||||
Bond time (%) = 0.326266 (3.30164)
|
||||
Kspce time (%) = 1.20454 (12.1893)
|
||||
Neigh time (%) = 1.14156 (11.552)
|
||||
Comm time (%) = 0.0931967 (0.943103)
|
||||
Outpt time (%) = 7.80225e-05 (0.000789547)
|
||||
Other time (%) = 0.416932 (4.21914)
|
||||
|
||||
FFT time (% of Kspce) = 0.0984144 (8.17028)
|
||||
FFT Gflps 3d (1d only) = 5.28071 12.3682
|
||||
|
||||
Nlocal: 8000 ave 8143 max 7933 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Nghost: 22733.5 ave 22769 max 22693 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 12028107
|
||||
Ave neighs/atom = 375.878
|
||||
Ave special neighs/atom = 7.43187
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
58 atoms
|
||||
|
||||
#replicate 7 8 10
|
||||
replicate 7 8 5
|
||||
orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
16240 atoms
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 2 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 115.943 Mbytes
|
||||
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
||||
0 300 14521.612 -1616144.1 22329.472 -29840.021 5669.6761 -1601622.5
|
||||
10 297.06023 14379.312 -1616004.6 22568.484 -23569.801 8334.8479 -1601625.3
|
||||
20 280.26351 13566.26 -1615190.8 19620.298 -9954.808 11866.836 -1601624.5
|
||||
30 263.50831 12755.218 -1614379.4 13439.231 6176.3474 14246.248 -1601624.2
|
||||
40 258.87863 12531.117 -1614157.3 5267.3955 19729.505 14332.761 -1601626.1
|
||||
50 261.68221 12666.825 -1614296.2 -3026.4359 27591.526 12071.625 -1601629.4
|
||||
60 258.41413 12508.633 -1614143.1 -9016.9098 29528.914 8797.9695 -1601634.5
|
||||
70 247.72913 11991.421 -1613629.7 -11365.463 26152.599 5655.2121 -1601638.3
|
||||
80 244.65886 11842.804 -1613485.5 -10507.562 17663.127 2699.8676 -1601642.7
|
||||
90 259.7204 12571.863 -1614216 -7181.0746 5021.2072 246.67513 -1601644.1
|
||||
100 283.95637 13745.014 -1615390.6 -2652.4067 -9521.5146 -1343.3691 -1601645.6
|
||||
Loop time of 460.91 on 1 procs for 100 steps with 16240 atoms
|
||||
|
||||
Pair time (%) = 460.833 (99.9831)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0296826 (0.00644)
|
||||
Outpt time (%) = 0.00197053 (0.00042753)
|
||||
Other time (%) = 0.0460784 (0.00999727)
|
||||
|
||||
Nlocal: 16240 ave 16240 max 16240 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 32428 ave 32428 max 32428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6699752
|
||||
Ave neighs/atom = 412.546
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
58 atoms
|
||||
|
||||
#replicate 7 8 10
|
||||
replicate 7 8 5
|
||||
orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
16240 atoms
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 2 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 33.2558 Mbytes
|
||||
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
||||
0 300 14521.612 -1616144.1 22329.472 -29840.021 5669.6761 -1601622.5
|
||||
10 297.06023 14379.312 -1616004.6 22568.484 -23569.801 8334.8479 -1601625.3
|
||||
20 280.26351 13566.26 -1615190.8 19620.298 -9954.8085 11866.836 -1601624.5
|
||||
30 263.50831 12755.218 -1614379.5 13439.233 6176.348 14246.247 -1601624.2
|
||||
40 258.87863 12531.117 -1614157.3 5267.387 19729.498 14332.758 -1601626.2
|
||||
50 261.68221 12666.825 -1614296.2 -3026.4394 27591.523 12071.623 -1601629.4
|
||||
60 258.41413 12508.633 -1614143.1 -9016.9099 29528.913 8797.9693 -1601634.5
|
||||
70 247.72913 11991.421 -1613629.7 -11365.462 26152.598 5655.2121 -1601638.3
|
||||
80 244.65886 11842.804 -1613485.5 -10507.561 17663.127 2699.8679 -1601642.7
|
||||
90 259.7204 12571.863 -1614216 -7181.0717 5021.2084 246.67603 -1601644.1
|
||||
100 283.95637 13745.014 -1615390.6 -2652.405 -9521.5134 -1343.3681 -1601645.6
|
||||
Loop time of 122.083 on 4 procs for 100 steps with 16240 atoms
|
||||
|
||||
Pair time (%) = 120.603 (98.7873)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 1.46018 (1.19605)
|
||||
Outpt time (%) = 0.00101995 (0.000835457)
|
||||
Other time (%) = 0.0192486 (0.0157668)
|
||||
|
||||
Nlocal: 4060 ave 4080 max 4040 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 14972 ave 14992 max 14952 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 7253988
|
||||
Ave neighs/atom = 446.674
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
58 atoms
|
||||
|
||||
replicate 7 8 10
|
||||
orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32480 atoms
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax/c NULL
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 290.813 Mbytes
|
||||
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
||||
0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
|
||||
10 297.46826 28799.011 -3231900.7 22429.993 -23451.647 8632.9947 -3203101.7
|
||||
20 281.19686 27223.717 -3230326.1 18750.967 -10261.149 11753.374 -3203102.4
|
||||
30 264.44551 25601.956 -3228706.6 11945.12 5439.3337 13773.491 -3203104.6
|
||||
40 259.21485 25095.556 -3228205.6 3632.1983 18743.212 13728.05 -3203110.1
|
||||
50 261.28805 25296.271 -3228414.6 -4398.2677 26482.197 11507.677 -3203118.3
|
||||
60 257.70779 24949.652 -3228077.4 -9603.7544 28618.606 8576.0388 -3203127.8
|
||||
70 247.45488 23957.03 -3227092.6 -11047.563 25561.983 5786.1739 -3203135.6
|
||||
80 245.01202 23720.528 -3226863.5 -9338.6904 17459.913 3182.5255 -3203143
|
||||
90 260.13701 25184.834 -3228330.7 -5428.6211 5185.3492 974.10222 -3203145.8
|
||||
100 283.73163 27469.118 -3230613.8 -830.3439 -9143.6599 -640.66249 -3203144.7
|
||||
Loop time of 354.457 on 1 procs for 100 steps with 32480 atoms
|
||||
|
||||
Pair time (%) = 256.137 (72.2618)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0505295 (0.0142555)
|
||||
Outpt time (%) = 0.0035758 (0.00100881)
|
||||
Other time (%) = 98.266 (27.7229)
|
||||
|
||||
Nlocal: 32480 ave 32480 max 32480 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 45128 ave 45128 max 45128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 12778082
|
||||
Ave neighs/atom = 393.414
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,61 @@
|
|||
LAMMPS (30 Jun 2012)
|
||||
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
||||
|
||||
units real
|
||||
atom_style charge
|
||||
|
||||
read_data data.reax
|
||||
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
58 atoms
|
||||
|
||||
replicate 7 8 10
|
||||
orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
32480 atoms
|
||||
|
||||
velocity all create 300.0 9999
|
||||
|
||||
pair_style reax/c NULL
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
timestep 0.1
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 93.1709 Mbytes
|
||||
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
||||
0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
|
||||
10 297.46826 28799.012 -3231900.7 22429.987 -23451.646 8633.0049 -3203101.7
|
||||
20 281.19693 27223.723 -3230326.1 18751.296 -10260.898 11753.565 -3203102.3
|
||||
30 264.44558 25601.963 -3228706.6 11944.966 5439.2052 13773.246 -3203104.6
|
||||
40 259.21484 25095.555 -3228205.6 3631.8687 18742.959 13727.737 -3203110.1
|
||||
50 261.28801 25296.266 -3228414.6 -4398.3911 26482.009 11507.488 -3203118.3
|
||||
60 257.70778 24949.652 -3228077.4 -9603.7946 28618.812 8576.0854 -3203127.8
|
||||
70 247.45493 23957.034 -3227092.6 -11047.674 25561.879 5786.0486 -3203135.6
|
||||
80 245.01206 23720.532 -3226863.5 -9338.5522 17460.083 3182.5874 -3203143
|
||||
90 260.13702 25184.835 -3228330.6 -5427.889 5185.8606 974.51576 -3203145.8
|
||||
100 283.73164 27469.118 -3230613.8 -830.13211 -9143.6107 -640.56137 -3203144.7
|
||||
Loop time of 111.882 on 4 procs for 100 steps with 32480 atoms
|
||||
|
||||
Pair time (%) = 78.4446 (70.1135)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 2.94055 (2.62825)
|
||||
Outpt time (%) = 0.00161415 (0.00144272)
|
||||
Other time (%) = 30.4955 (27.2568)
|
||||
|
||||
Nlocal: 8120 ave 8120 max 8120 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 21992 ave 21992 max 21992 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13930976
|
||||
Ave neighs/atom = 428.909
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,63 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# REBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.rebo
|
||||
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
60 atoms
|
||||
|
||||
replicate 17 16 2
|
||||
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
32640 atoms
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style rebo
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 33.1619 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -138442.48 0 -137176.8 2464.5258
|
||||
10 161.83836 -137855.93 0 -137173.14 14222.57
|
||||
20 212.11275 -138067.85 0 -137172.96 -26955.685
|
||||
30 118.6053 -137669.82 0 -137169.43 -14705.957
|
||||
40 192.52805 -137982.54 0 -137170.28 -6869.6528
|
||||
50 121.53391 -137682.34 0 -137169.59 4940.722
|
||||
60 202.88352 -138028.88 0 -137172.93 15911.927
|
||||
70 195.08113 -137996.06 0 -137173.03 -12031.849
|
||||
80 230.84583 -138148.96 0 -137175.04 -8565.0012
|
||||
90 166.26203 -137874.27 0 -137172.83 -31552.577
|
||||
100 191.03117 -137977.88 0 -137171.94 -1153.5542
|
||||
Loop time of 10.3821 on 1 procs for 100 steps with 32640 atoms
|
||||
|
||||
Pair time (%) = 8.10849 (78.1005)
|
||||
Neigh time (%) = 2.15209 (20.7288)
|
||||
Comm time (%) = 0.0356007 (0.342904)
|
||||
Outpt time (%) = 0.00113368 (0.0109195)
|
||||
Other time (%) = 0.0848057 (0.816844)
|
||||
|
||||
Nlocal: 32640 ave 32640 max 32640 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 26746 ave 26746 max 26746 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 4.87269e+06 ave 4.87269e+06 max 4.87269e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4872694
|
||||
Ave neighs/atom = 149.286
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,63 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# REBO polyethelene benchmark
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
read_data data.rebo
|
||||
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
60 atoms
|
||||
|
||||
replicate 17 16 2
|
||||
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
32640 atoms
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
pair_style rebo
|
||||
pair_coeff * * CH.airebo C H
|
||||
|
||||
velocity all create 300.0 761341
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.0005
|
||||
|
||||
thermo 10
|
||||
run 100
|
||||
Memory usage per processor = 10.6691 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -138442.48 0 -137176.8 2464.5258
|
||||
10 161.83836 -137855.93 0 -137173.14 14222.57
|
||||
20 212.11275 -138067.85 0 -137172.96 -26955.685
|
||||
30 118.6053 -137669.82 0 -137169.43 -14705.957
|
||||
40 192.52805 -137982.54 0 -137170.28 -6869.6528
|
||||
50 121.53391 -137682.34 0 -137169.59 4940.722
|
||||
60 202.88352 -138028.88 0 -137172.93 15911.927
|
||||
70 195.08113 -137996.06 0 -137173.03 -12031.849
|
||||
80 230.84583 -138148.96 0 -137175.04 -8565.0012
|
||||
90 166.26203 -137874.27 0 -137172.83 -31552.577
|
||||
100 191.03117 -137977.88 0 -137171.94 -1153.5542
|
||||
Loop time of 2.87679 on 4 procs for 100 steps with 32640 atoms
|
||||
|
||||
Pair time (%) = 2.04788 (71.1861)
|
||||
Neigh time (%) = 0.68543 (23.8262)
|
||||
Comm time (%) = 0.116537 (4.05095)
|
||||
Outpt time (%) = 0.000668228 (0.0232282)
|
||||
Other time (%) = 0.0262787 (0.913474)
|
||||
|
||||
Nlocal: 8160 ave 8166 max 8154 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 11696.2 ave 11703 max 11691 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.21817e+06 ave 1.22026e+06 max 1.21648e+06 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 4872694
|
||||
Ave neighs/atom = 149.286
|
||||
Neighbor list builds = 8
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,106 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# SPC/E water box benchmark
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
read_data data.spce
|
||||
2 = max bonds/atom
|
||||
1 = max angles/atom
|
||||
orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
4500 atoms
|
||||
3000 bonds
|
||||
1500 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
replicate 2 4 1
|
||||
orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
36000 atoms
|
||||
24000 bonds
|
||||
12000 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style lj/cut/coul/long 9.8 9.8
|
||||
kspace_style pppm 1.0e-4
|
||||
|
||||
pair_coeff 1 1 0.15535 3.166
|
||||
pair_coeff * 2 0.0000 0.0000
|
||||
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style none
|
||||
improper_style none
|
||||
|
||||
bond_coeff 1 1000.00 1.000
|
||||
angle_coeff 1 100.0 109.47
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
fix 1 all shake 0.0001 20 0 b 1 a 1
|
||||
0 = # of size 2 clusters
|
||||
0 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
12000 = # of frozen angles
|
||||
fix 2 all nvt temp 300.0 300.0 100.0
|
||||
|
||||
velocity all create 300 432567 dist uniform
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style one
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
PPPM initialization ...
|
||||
G vector (1/distance) = 0.268811
|
||||
grid = 36 64 24
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0234088
|
||||
estimated relative force accuracy = 7.0495e-05
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 91977 55296 35604
|
||||
Memory usage per processor = 102.176 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -133281.51 0 -111820.57 -911.71286
|
||||
50 256.42601 -138687.16 0 -120343.35 -931.69582
|
||||
100 265.62923 -137828.91 0 -118826.74 -345.32241
|
||||
Loop time of 31.5847 on 1 procs for 100 steps with 36000 atoms
|
||||
|
||||
Pair time (%) = 23.6339 (74.827)
|
||||
Bond time (%) = 0.000171185 (0.000541985)
|
||||
Kspce time (%) = 4.19505 (13.2819)
|
||||
Neigh time (%) = 3.13994 (9.94134)
|
||||
Comm time (%) = 0.0808184 (0.255878)
|
||||
Outpt time (%) = 0.000238895 (0.000756364)
|
||||
Other time (%) = 0.534611 (1.69263)
|
||||
|
||||
FFT time (% of Kspce) = 0.933042 (22.2415)
|
||||
FFT Gflps 3d (1d only) = 1.29439 2.74331
|
||||
|
||||
Nlocal: 36000 ave 36000 max 36000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 56916 ave 56916 max 56916 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1.24624e+07 ave 1.24624e+07 max 1.24624e+07 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 12462366
|
||||
Ave neighs/atom = 346.177
|
||||
Ave special neighs/atom = 2
|
||||
Neighbor list builds = 9
|
||||
Dangerous builds = 8
|
||||
|
|
@ -0,0 +1,106 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# SPC/E water box benchmark
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
read_data data.spce
|
||||
2 = max bonds/atom
|
||||
1 = max angles/atom
|
||||
orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
4500 atoms
|
||||
3000 bonds
|
||||
1500 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
replicate 2 4 1
|
||||
orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736)
|
||||
1 by 4 by 1 MPI processor grid
|
||||
36000 atoms
|
||||
24000 bonds
|
||||
12000 angles
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style lj/cut/coul/long 9.8 9.8
|
||||
kspace_style pppm 1.0e-4
|
||||
|
||||
pair_coeff 1 1 0.15535 3.166
|
||||
pair_coeff * 2 0.0000 0.0000
|
||||
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style none
|
||||
improper_style none
|
||||
|
||||
bond_coeff 1 1000.00 1.000
|
||||
angle_coeff 1 100.0 109.47
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
fix 1 all shake 0.0001 20 0 b 1 a 1
|
||||
0 = # of size 2 clusters
|
||||
0 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
12000 = # of frozen angles
|
||||
fix 2 all nvt temp 300.0 300.0 100.0
|
||||
|
||||
velocity all create 300 432567 dist uniform
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style one
|
||||
thermo 50
|
||||
|
||||
run 100
|
||||
PPPM initialization ...
|
||||
G vector (1/distance) = 0.268811
|
||||
grid = 36 64 24
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0234088
|
||||
estimated relative force accuracy = 7.0495e-05
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 27993 13824 11997
|
||||
Memory usage per processor = 32.8945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -133281.51 0 -111820.57 -911.71286
|
||||
50 256.42601 -138687.16 0 -120343.35 -931.69582
|
||||
100 265.62923 -137828.91 0 -118826.74 -345.32242
|
||||
Loop time of 9.11845 on 4 procs for 100 steps with 36000 atoms
|
||||
|
||||
Pair time (%) = 6.24637 (68.5026)
|
||||
Bond time (%) = 0.000142336 (0.00156097)
|
||||
Kspce time (%) = 1.64891 (18.0832)
|
||||
Neigh time (%) = 0.828169 (9.08235)
|
||||
Comm time (%) = 0.158835 (1.74191)
|
||||
Outpt time (%) = 0.00013268 (0.00145507)
|
||||
Other time (%) = 0.235892 (2.58697)
|
||||
|
||||
FFT time (% of Kspce) = 0.253972 (15.4024)
|
||||
FFT Gflps 3d (1d only) = 4.75531 10.9225
|
||||
|
||||
Nlocal: 9000 ave 9004 max 8992 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Nghost: 24129.2 ave 24154 max 24097 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 3.11559e+06 ave 3.11731e+06 max 3.11379e+06 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
|
||||
Total # of neighbors = 12462366
|
||||
Ave neighs/atom = 346.177
|
||||
Ave special neighs/atom = 2
|
||||
Neighbor list builds = 9
|
||||
Dangerous builds = 8
|
||||
|
|
@ -0,0 +1,54 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Si via Stillinger-Weber
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 12.3488 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -138771.2 0 -134635 6866.6499
|
||||
100 508.80533 -136736.12 0 -134631.6 6361.7858
|
||||
Loop time of 10.501 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 10.3268 (98.3417)
|
||||
Neigh time (%) = 0.0839791 (0.799726)
|
||||
Comm time (%) = 0.015074 (0.143549)
|
||||
Outpt time (%) = 0.00010705 (0.00101943)
|
||||
Other time (%) = 0.0749753 (0.713983)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 12495 ave 12495 max 12495 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 894818 ave 894818 max 894818 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 894818
|
||||
Ave neighs/atom = 27.9631
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,54 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Si via Stillinger-Weber
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.12361 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -138771.2 0 -134635 6866.6499
|
||||
100 508.80533 -136736.12 0 -134631.6 6361.7858
|
||||
Loop time of 2.74532 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 2.62235 (95.5209)
|
||||
Neigh time (%) = 0.0214692 (0.782031)
|
||||
Comm time (%) = 0.0812815 (2.96073)
|
||||
Outpt time (%) = 4.88758e-05 (0.00178033)
|
||||
Other time (%) = 0.0201654 (0.734538)
|
||||
|
||||
Nlocal: 8000 ave 8015 max 7978 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 4995 ave 5017 max 4980 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 223704 ave 224108 max 223131 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 894818
|
||||
Ave neighs/atom = 27.9631
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,54 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Si via Tersoff
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style tersoff
|
||||
pair_coeff * * Si.tersoff Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 10.9293 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -148173.19 0 -144036.99 7019.4434
|
||||
100 430.57813 -145815.61 0 -144034.65 -14550.734
|
||||
Loop time of 11.972 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 11.8132 (98.6733)
|
||||
Neigh time (%) = 0.07127 (0.595304)
|
||||
Comm time (%) = 0.0146098 (0.122033)
|
||||
Outpt time (%) = 0.000103951 (0.000868278)
|
||||
Other time (%) = 0.072855 (0.608543)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11537 ave 11537 max 11537 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 530500 ave 530500 max 530500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 530500
|
||||
Ave neighs/atom = 16.5781
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,54 @@
|
|||
LAMMPS (29 Jun 2012)
|
||||
# bulk Si via Tersoff
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 20 0 20 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (108.62 108.62 54.31)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 32000 atoms
|
||||
|
||||
pair_style tersoff
|
||||
pair_coeff * * Si.tersoff Si
|
||||
mass 1 28.06
|
||||
|
||||
velocity all create 1000.0 376847 loop geom
|
||||
|
||||
neighbor 1.0 bin
|
||||
neigh_modify delay 5 every 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
timestep 0.001
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 3.7734 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1000 -148173.19 0 -144036.99 7019.4434
|
||||
100 430.57813 -145815.61 0 -144034.65 -14550.734
|
||||
Loop time of 3.05629 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 2.97947 (97.4868)
|
||||
Neigh time (%) = 0.0181618 (0.594243)
|
||||
Comm time (%) = 0.0390878 (1.27893)
|
||||
Outpt time (%) = 4.84586e-05 (0.00158554)
|
||||
Other time (%) = 0.0195136 (0.638475)
|
||||
|
||||
Nlocal: 8000 ave 8005 max 7993 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 4580.25 ave 4593 max 4567 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 132625 ave 132785 max 132562 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 530500
|
||||
Ave neighs/atom = 16.5781
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,69 @@
|
|||
#define PORTABLECOMMENTFLAG
|
||||
#ifndef PORTABLECOMMENTFLAG
|
||||
// This is just a way to have portable comments
|
||||
// for both C++ and FORTRAN preprocessing.
|
||||
/* ///:EOH~ */
|
||||
/* */
|
||||
/* This file contains array dimension parameters for all the main */
|
||||
/* ReaxFF data structures, some of which need to be directly accessed */
|
||||
/* by Grasp C++ functions. If they are set too small, the calculation */
|
||||
/* will run out of allocated memory. If they are set too big, the machine */
|
||||
/* will not be able to allocate enough memory. */
|
||||
/* */
|
||||
|
||||
/* NNEIGHMAXDEF = Max number of neighbors / NATDEF */
|
||||
/* NATDEF = Max number of atoms */
|
||||
/* NATTOTDEF = Max number of global atoms */
|
||||
/* NSORTDEF = Max number of atom types */
|
||||
/* MBONDDEF = Max number of bonds connected to one atom */
|
||||
/* NAVIBDEF = for 2nd derivatives */
|
||||
/* NBOTYMDEF = Max number of bond types */
|
||||
/* NVATYMDEF = Max number of valency angle types */
|
||||
/* NTOTYMDEF = Max number of torsion angle types */
|
||||
/* NHBTYMDEF = Max number of hydrogen bond types */
|
||||
/* NODMTYMDEF = Max number of off-diagonal Morse types */
|
||||
/* NBOALLMAXDEF = Max number of all bonds */
|
||||
/* NBOMAXDEF = Max number of bonds */
|
||||
/* NHBMAXDEF = Max number of hydrogen bonds */
|
||||
/* NVAMAXDEF = Max number of valency angles */
|
||||
/* NOPMAXDEF = Max number of out of plane angles */
|
||||
/* NTOMAXDEF = Max number of torsion angles */
|
||||
/* NPAMAXDEF = Max number of general parameters in force field */
|
||||
/* NMOLMAXDEF = Max number of molecules in system */
|
||||
/* NMOLSETDEF = Max number of molecules in training set */
|
||||
/* MRESTRADEF = Max number of restraints */
|
||||
/* MTREGDEF = Max number of temperature regimes */
|
||||
/* MTZONEDEF = Max number of temperature zones */
|
||||
/* MVREGDEF = Max number of volume regimes */
|
||||
/* MVZONEDEF = Max number of volume zones */
|
||||
/* MEREGDEF = Max number of electric field regimes */
|
||||
/* MEZONEDEF = Max number of electric field zones */
|
||||
#endif
|
||||
|
||||
#define NNEIGHMAXDEF 200
|
||||
#define NATDEF 50000
|
||||
#define NATTOTDEF 1
|
||||
#define NSORTDEF 20
|
||||
#define MBONDDEF 20
|
||||
#define NAVIBDEF 50
|
||||
#define NBOTYMDEF 200
|
||||
#define NVATYMDEF 200
|
||||
#define NTOTYMDEF 200
|
||||
#define NHBTYMDEF 200
|
||||
#define NODMTYMDEF 20
|
||||
#define NBOALLMAXDEF 180000
|
||||
#define NBOMAXDEF 90000
|
||||
#define NHBMAXDEF 400000
|
||||
#define NVAMAXDEF 300000
|
||||
#define NOPMAXDEF 00010
|
||||
#define NTOMAXDEF 200000
|
||||
#define NPAMAXDEF 50
|
||||
#define NMOLMAXDEF 2000
|
||||
#define NMOLSETDEF 1500
|
||||
#define MRESTRADEF 100
|
||||
#define MTREGDEF 100
|
||||
#define MTZONEDEF 5
|
||||
#define MVREGDEF 100
|
||||
#define MVZONEDEF 6
|
||||
#define MEREGDEF 100
|
||||
#define MEZONEDEF 3
|
||||
19
bench/README
19
bench/README
|
|
@ -1,7 +1,24 @@
|
|||
LAMMPS benchmark problems
|
||||
|
||||
This directory contains 5 benchmark problems which are discussed in
|
||||
the Benchmark section of the LAMMPS documentation.
|
||||
the Benchmark section of the LAMMPS documentation, and on the
|
||||
Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).
|
||||
|
||||
This directory also has 2 sub-directories:
|
||||
|
||||
GPU GPU versions of 3 of these benchmarks
|
||||
POTENTIALS benchmarks scripts for various potentials in LAMMPS
|
||||
|
||||
The scripts and results in both of these directories are discussed on
|
||||
the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench) as
|
||||
well. The two directories have their own README files which you
|
||||
should refer to before running the scripts.
|
||||
|
||||
The remainer of this file refers to the 5 problems in the top-level
|
||||
of this directory and how to run them on CPUs, either in serial
|
||||
or parallel.
|
||||
|
||||
----------------------------------------------------------------------
|
||||
|
||||
Each of the 5 problems has 32,000 atoms and runs for 100 timesteps.
|
||||
Each can be run as a serial benchmark (on one processor) or in
|
||||
|
|
|
|||
Loading…
Reference in New Issue