diff --git a/bench/FERMI/README b/bench/FERMI/README index 03aeaf8ef9..5244aa8916 100644 --- a/bench/FERMI/README +++ b/bench/FERMI/README @@ -1,7 +1,9 @@ -These are input scripts used to run GPU versions of several of the -benchmarks in the top-level bench directory. The results of running -these scripts on different machines are shown on the GPU section of -the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench). +These are input scripts used to run versions of several of the +benchmarks in the top-level bench directory using the GPU and +USER-CUDA accelerator packages. The results of running these scripts +on two different machines (a desktop with 2 Tesla GPUs and the ORNL +Titan supercomputer) are shown on the "GPU (Fermi)" section of the +Benchmark page of the LAMMPS WWW site: lammps.sandia.gov/bench. Examples are shown below of how to run these scripts. This assumes you have built 3 executables with both the GPU and USER-CUDA packages @@ -59,3 +61,8 @@ many MPI tasks per compute node the problem will run on, and the "g" setting determines how many GPUs per compute node the problem will run on, i.e. 1 or 2 in this case. For the USER-CUDA package, the number of MPI tasks and GPUs (both per compute node) must be equal. + +------------------------------------------------------------------------ + +If the script has "titan" in its name, it was run on the Titan supercomputer +at ORNL. diff --git a/bench/FERMI/in.eam.titan b/bench/FERMI/in.eam.titan new file mode 100644 index 0000000000..871e5df4d0 --- /dev/null +++ b/bench/FERMI/in.eam.titan @@ -0,0 +1,37 @@ +# bulk Cu lattice + +newton off +package gpu force/neigh 0 0 1 +processors * * * grid numa + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units metal +atom_style atomic + +lattice fcc 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +pair_style eam/gpu +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 15 +run 100 diff --git a/bench/FERMI/in.lj.titan b/bench/FERMI/in.lj.titan new file mode 100644 index 0000000000..2b2e8b11e5 --- /dev/null +++ b/bench/FERMI/in.lj.titan @@ -0,0 +1,35 @@ +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 0 1 +processors * * * grid numa + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 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 15 +run 100 diff --git a/bench/FERMI/in.rhodo.scaled.titan b/bench/FERMI/in.rhodo.scaled.titan new file mode 100644 index 0000000000..00ee7eaefb --- /dev/null +++ b/bench/FERMI/in.rhodo.scaled.titan @@ -0,0 +1,39 @@ +# Rhodopsin model + +newton off +package gpu force/neigh 0 0 1 +processors * * * grid numa + +variable x index 1 +variable y index 1 +variable z index 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/gpu 8.0 ${cutoff} +pair_modify mix arithmetic +kspace_style pppm/gpu 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 15 +run 100 diff --git a/bench/FERMI/in.rhodo.split.titan b/bench/FERMI/in.rhodo.split.titan new file mode 100644 index 0000000000..83c6ef4eaa --- /dev/null +++ b/bench/FERMI/in.rhodo.split.titan @@ -0,0 +1,42 @@ +# Rhodopsin model + +newton off +package gpu force/neigh 0 0 1 +partition yes 1 processors * * * grid twolevel ${grid} * * * & + part 1 2 multiple +partition yes 2 processors * * * part 1 2 multiple + +variable x index 1 +variable y index 1 +variable z index 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/gpu 8.0 ${cutoff} +pair_modify mix arithmetic +kspace_style pppm/gpu 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_style verlet/split +run 15 +run 100