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FERMI GPU hardware is no longer supported by CUDA drivers and toolkit

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Axel Kohlmeyer
2020-06-14 11:05:29 -04:00
parent 3083306dbc
commit a8c0e8d30a
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bench/FERMI/README
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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.

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bench/FERMI/in.eam
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# 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

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bench/FERMI/in.eam.titan
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# 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

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bench/FERMI/in.lj
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# 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

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bench/FERMI/in.lj.titan
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# 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

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bench/FERMI/in.rhodo
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# 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

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bench/FERMI/in.rhodo.scaled.titan
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# 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

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bench/FERMI/in.rhodo.split.titan
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# 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