Dear All,
I am a new user of gromacs 5.0. For my own purposes I made small changes in
a gromacs source code where I called a function named "DPOTRF". This is a
standard function in LAPACK library but not in the gromacs internal LAPACK
library.
Now I have a problem of compiling. What I did is:
cm
Hi,
When you ran cmake originally, what did it report about which LAPACK it
found and will use? (You may need to clean your build tree and start again
in order to find this out.) What is the linker command line now (e.g. make
VERBOSE=1)
Mark
On Mon, Apr 13, 2015 at 11:30 PM, qian wang wrote:
>
Hi,
Here is the information. Thank you.
cmake .. -DGMX_EXTERNAL_BLAS=on -DGMX_EXTERNAL_LAPACK=on
-DCMAKE_PREFIX_PATH=/usr/lib64:
Looking for sgemm_
-- Looking for sgemm_ - found
-- A library with BLAS API found.
-- Looking for cheev_
-- Looking for cheev_ - found
-- A library with LAPACK AP
Hi,
On Tue, Apr 14, 2015 at 4:15 PM, qian wang wrote:
> Hi,
>
> Here is the information. Thank you.
>
> cmake .. -DGMX_EXTERNAL_BLAS=on -DGMX_EXTERNAL_LAPACK=on
> -DCMAKE_PREFIX_PATH=/usr/lib64:
>
> Looking for sgemm_
> -- Looking for sgemm_ - found
> -- A library with BLAS API found.
> --
Hi,
*>> Please try the latest 5.0.4 release, we might well have fixed a bug in
the template compilation stuff.*
I just tried 5.0.4 and have the same error.
*>> Even then, per the README you will find in share/template, you will
might have to teach CMake that it should augment the linking path.
Hi,
I just found that changing from "dpotrf" to "dpotrf_" in the source code
would solve the problem... sorry for the trouble.
Sincerely,
Qian
On Tue, Apr 14, 2015 at 3:11 PM, qian wang wrote:
> Hi,
>
> *>> Please try the latest 5.0.4 release, we might well have fixed a bug in
> the template c
