From a8c0e8d30ae3d39a99ebcdc8146e08d240fc045b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Jun 2020 11:05:29 -0400 Subject: [PATCH] FERMI GPU hardware is no longer supported by CUDA drivers and toolkit --- bench/FERMI/README | 51 ------------------------------- bench/FERMI/in.eam | 24 --------------- bench/FERMI/in.eam.titan | 37 ---------------------- bench/FERMI/in.lj | 22 ------------- bench/FERMI/in.lj.titan | 35 --------------------- bench/FERMI/in.rhodo | 30 ------------------ bench/FERMI/in.rhodo.scaled.titan | 39 ----------------------- bench/FERMI/in.rhodo.split.titan | 42 ------------------------- 8 files changed, 280 deletions(-) delete mode 100644 bench/FERMI/README delete mode 100644 bench/FERMI/in.eam delete mode 100644 bench/FERMI/in.eam.titan delete mode 100644 bench/FERMI/in.lj delete mode 100644 bench/FERMI/in.lj.titan delete mode 100644 bench/FERMI/in.rhodo delete mode 100644 bench/FERMI/in.rhodo.scaled.titan delete mode 100644 bench/FERMI/in.rhodo.split.titan diff --git a/bench/FERMI/README b/bench/FERMI/README deleted file mode 100644 index b66e560775..0000000000 --- a/bench/FERMI/README +++ /dev/null @@ -1,51 +0,0 @@ -These are input scripts used to run versions of several of the -benchmarks in the top-level bench directory using the GPU accelerator -package. 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 the GPU package -installed, e.g. - -lmp_linux_single -lmp_linux_mixed -lmp_linux_double - ------------------------------------------------------------------------- - -To run on just CPUs (without using the GPU styles), -do something like the following: - -mpirun -np 1 lmp_linux_double -v x 8 -v y 8 -v z 8 -v t 100 < in.lj -mpirun -np 12 lmp_linux_double -v x 16 -v y 16 -v z 16 -v t 100 < in.eam - -The "xyz" settings determine the problem size. The "t" setting -determines the number of timesteps. - -These mpirun commands run on a single node. To run on multiple -nodes, scale up the "-np" setting. - ------------------------------------------------------------------------- - -To run with the GPU package, do something like the following: - -mpirun -np 12 lmp_linux_single -sf gpu -v x 32 -v y 32 -v z 64 -v t 100 < in.lj -mpirun -np 8 lmp_linux_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.eam - -The "xyz" settings determine the problem size. The "t" setting -determines the number of timesteps. The "np" setting determines how -many MPI tasks (per node) the problem will run on. The numeric -argument to the "-pk" setting is the number of GPUs (per node); 1 GPU -is the default. Note that you can use more MPI tasks than GPUs (per -node) with the GPU package. - -These mpirun commands run on a single node. To run on multiple nodes, -scale up the "-np" setting, and control the number of MPI tasks per -node via a "-ppn" setting. - ------------------------------------------------------------------------- - -If the script has "titan" in its name, it was run on the Titan -supercomputer at ORNL. diff --git a/bench/FERMI/in.eam b/bench/FERMI/in.eam deleted file mode 100644 index daec45f10a..0000000000 --- a/bench/FERMI/in.eam +++ /dev/null @@ -1,24 +0,0 @@ -# bulk Cu lattice - -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 $t diff --git a/bench/FERMI/in.eam.titan b/bench/FERMI/in.eam.titan deleted file mode 100644 index 871e5df4d0..0000000000 --- a/bench/FERMI/in.eam.titan +++ /dev/null @@ -1,37 +0,0 @@ -# bulk Cu lattice - -newton off -package gpu force/neigh 0 0 1 -processors * * * grid numa - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$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 b/bench/FERMI/in.lj deleted file mode 100644 index ab6988e286..0000000000 --- a/bench/FERMI/in.lj +++ /dev/null @@ -1,22 +0,0 @@ -# 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 $t diff --git a/bench/FERMI/in.lj.titan b/bench/FERMI/in.lj.titan deleted file mode 100644 index 2b2e8b11e5..0000000000 --- a/bench/FERMI/in.lj.titan +++ /dev/null @@ -1,35 +0,0 @@ -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 0 1 -processors * * * grid numa - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$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 b/bench/FERMI/in.rhodo deleted file mode 100644 index 6330b1cc2c..0000000000 --- a/bench/FERMI/in.rhodo +++ /dev/null @@ -1,30 +0,0 @@ -# Rhodopsin model - -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.scaled.titan b/bench/FERMI/in.rhodo.scaled.titan deleted file mode 100644 index 00ee7eaefb..0000000000 --- a/bench/FERMI/in.rhodo.scaled.titan +++ /dev/null @@ -1,39 +0,0 @@ -# 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 deleted file mode 100644 index 83c6ef4eaa..0000000000 --- a/bench/FERMI/in.rhodo.split.titan +++ /dev/null @@ -1,42 +0,0 @@ -# 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