diff --git a/bench/FERMI/in.eam.cpu b/bench/FERMI/in.eam similarity index 100% rename from bench/FERMI/in.eam.cpu rename to bench/FERMI/in.eam diff --git a/bench/FERMI/in.eam.cuda b/bench/FERMI/in.eam.cuda deleted file mode 100644 index e893b97a0..000000000 --- a/bench/FERMI/in.eam.cuda +++ /dev/null @@ -1,29 +0,0 @@ -# bulk Cu lattice - -# set variable g = 1/2 for 1/2 GPUs - -if "$g == 1" then "package cuda gpu/node 1" -if "$g == 2" then "package cuda gpu/node 2" - -units metal -atom_style atomic - -lattice fcc 3.615 -region box block 0 $x 0 $y 0 $z -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 every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run $t diff --git a/bench/FERMI/in.eam.gpu b/bench/FERMI/in.eam.gpu deleted file mode 100644 index 15f6bdd6d..000000000 --- a/bench/FERMI/in.eam.gpu +++ /dev/null @@ -1,31 +0,0 @@ -# bulk Cu lattice - -# newton off is required for GPU package -# set variable g = 1/2 for 1/2 GPUs - -newton off -if "$g == 1" then "package gpu force/neigh 0 0 1" -if "$g == 2" then "package gpu force/neigh 0 1 1" - -units metal -atom_style atomic - -lattice fcc 3.615 -region box block 0 $x 0 $y 0 $z -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 every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - -run $t diff --git a/bench/FERMI/in.lj b/bench/FERMI/in.lj new file mode 100644 index 000000000..ab6988e28 --- /dev/null +++ b/bench/FERMI/in.lj @@ -0,0 +1,22 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +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 0 every 20 check no + +fix 1 all nve + +run $t diff --git a/bench/FERMI/in.rhodo.cpu b/bench/FERMI/in.rhodo similarity index 100% rename from bench/FERMI/in.rhodo.cpu rename to bench/FERMI/in.rhodo diff --git a/bench/FERMI/in.rhodo.cuda b/bench/FERMI/in.rhodo.cuda deleted file mode 100644 index 9f6fcc875..000000000 --- a/bench/FERMI/in.rhodo.cuda +++ /dev/null @@ -1,35 +0,0 @@ -# Rhodopsin model - -# set variable g = 1/2 for 1/2 GPUs - -if "$g == 1" then "package cuda gpu/node 1" -if "$g == 2" then "package cuda gpu/node 2" - -units real -neigh_modify delay 5 every 1 - -atom_style full -#atom_modify map hash -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.rhodo - -replicate $x $y $z - -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 50 -thermo_style multi -timestep 2.0 - -run $t diff --git a/bench/FERMI/in.rhodo.gpu b/bench/FERMI/in.rhodo.gpu deleted file mode 100644 index 9a0cc34cc..000000000 --- a/bench/FERMI/in.rhodo.gpu +++ /dev/null @@ -1,37 +0,0 @@ -# Rhodopsin model - -# newton off is required for GPU package -# set variable g = 1/2 for 1/2 GPUs - -newton off -if "$g == 1" then "package gpu force/neigh 0 0 1" -if "$g == 2" then "package gpu force/neigh 0 1 1" - -units real -neigh_modify delay 5 every 1 - -atom_style full -atom_modify map hash -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.rhodo - -replicate $x $y $z - -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 50 -thermo_style multi -timestep 2.0 - -run $t