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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12485 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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@ -16,38 +16,45 @@ 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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different precisions. The GPU and USER-CUDA sub-sections of the
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doc/Section_accelerate.html file also describes this process.
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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 (without using the GPU or USER-CUDA styles). For example:
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To run on just CPUs (without using the GPU or USER-CUDA styles),
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do something like the following:
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mpirun -np 1 ../lmp_linux_double -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 -v x 16 -v y 16 -v z 16 -v t 100 < in.lj.cpu
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mpirun -np 1 lmp_linux_double -v x 8 -v y 8 -v z 8 -v t 100 < in.lj
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mpirun -np 12 lmp_linux_double -v x 16 -v y 16 -v z 16 -v t 100 < in.lj
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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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These mpirun commands run on a single node. To run on multiple
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nodes, scale up the "-np" setting.
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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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To run with the GPU package, do something like the following:
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mpirun -np 12 ../lmp_linux_single -sf gpu -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 -v g 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.lj.gpu
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mpirun -np 12 lmp_linux_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 64 -v t 100 < in.lj
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mpirun -np 8 lmp_linux_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.lj
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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 MPI tasks per compute node the problem will run on, and the "g"
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setting determines how many GPUs per compute node the problem will run
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on, i.e. 1 or 2 in this case. Note that you can use more MPI tasks
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than GPUs (both per compute node) with the GPU package.
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many MPI tasks (per node) the problem will run on, The numeric
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argument to the "-pk" setting is the number of GPUs (per node). Note
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that you can use more MPI tasks than GPUs (per node) with the GPU
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package.
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These mpirun commands run on a single node. To run on multiple
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nodes, scale up the "-np" setting, and control the number of
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MPI tasks per node via a "-ppn" setting.
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------------------------------------------------------------------------
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To run with the USER-CUDA package, do something like the following:
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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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@ -62,7 +69,10 @@ setting determines how many GPUs per compute node the problem will run
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on, i.e. 1 or 2 in this case. For the USER-CUDA package, the number
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of MPI tasks and GPUs (both per compute node) must be equal.
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These mpirun commands run on a single node. To run on multiple
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nodes, scale up the "-np" setting.
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------------------------------------------------------------------------
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If the script has "titan" in its name, it was run on the Titan supercomputer
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at ORNL.
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If the script has "titan" in its name, it was run on the Titan
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supercomputer at ORNL.
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@ -1,22 +0,0 @@
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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 $t
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@ -1,27 +0,0 @@
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# 3d Lennard-Jones melt
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# set variable g = 1/2 for 1/2 GPUs
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if "$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 $t
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@ -1,29 +0,0 @@
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# 3d Lennard-Jones melt
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# newton off is required for GPU package
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# set variable g = 1/2 for 1/2 GPUs
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newton off
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if "$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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