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UEABS
ueabs
Commits
6bd15a93
Commit
6bd15a93
authored
Mar 28, 2017
by
Victor
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parent
7dff5e8e
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1
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gpaw/README.md
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6bd15a93
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@@ -67,9 +67,9 @@ Before installing the CUDA version of GPAW, the required packages should be
compiled using Intel compilers. In addition to using Intel compilers, there
are two additional steps compared to a standard installation:
1
)
Compile the CUDA files after preparing a suitable make.inc (in c/cuda/) by
modifying the default options and paths to match your system. The following
compiler options may offer a good starting point.
1
.
Compile the CUDA files after preparing a suitable make.inc (in c/cuda/) by
modifying the default options and paths to match your system. The following
compiler options may offer a good starting point.
```
shell
CC
=
icc
...
...
@@ -78,13 +78,13 @@ NVCC = nvcc -ccbin=icpc
NVCCFLAGS
=
$(
CUGPAW_DEFS
)
-O3
-arch
=
sm_20
-m64
--compiler-options
'-fPIC -O3'
```
To use a dynamic link to Libxc, please add a corresponding include flag to the
CUGPAW_INCLUDES (e.g. '-I/path/to/libxc/include') and a
To use a dynamic link to Libxc, please add a corresponding include flag to the
CUGPAW_INCLUDES (e.g. '-I/path/to/libxc/include') and a
It is possible that you may also need to add additional include flags for MKL
and Libxc in CUGPAW_INCLUDES (e.g. '-I/path/to/mkl/include').
It is possible that you may also need to add additional include flags for MKL
and Libxc in CUGPAW_INCLUDES (e.g. '-I/path/to/mkl/include').
After making the necessary changes, simply run make (in the c/cuda path).
After making the necessary changes, simply run make (in the c/cuda path).
2) Edit your GPAW setup script (customize.py) to add correct link and compile
options for CUDA. The relevant lines are e.g.:
...
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