Dear all,
I have recently recompiled GROMACS on my machine, and therefore have
needed to recompile VOTCA.
Here is how I did it:
1) source gromacs
2) sudo ./build.sh -R -dcu --release 1.2.1 --prefix=/home/votca/
tools csg
This finishes with no errors, so I thought everything should be OK.
Dear Patrick,
unfortunately VOTCA cannot read the top files but just the .tpr.
Please try again with a tpr.
Best,
Victor
2011/10/11 Patrick Kiley pjki...@gmail.com:
Dear all,
I have recently recompiled GROMACS on my machine, and therefore have
needed to recompile VOTCA.
Here is how I did
Just as a side note: build.sh can also build and install gromacs.
$ ./build.sh gromacs
Patrick, I guess you have a non-standard version of gromacs, right?
So just run:
$ ./build.sh -U gromacs
and then overwrite the gromacs directory with your own gromacs
version and execute
$ ./build.sh gromacs
Hi Valentina,
Thanks for the link, but unfortunately, I get zero errors during
compilation, so I think this case is a little different from yours, but
someone please correct me if I am wrong.
Patrick
On Tue, Oct 11, 2011 at 1:12 PM, Valentina
valentina_erast...@yahoo.co.ukwrote:
Oh, sorry, I
Hello,
I got back to the files, so was trying to get IBI for bonded, but I
dont understand how should my settings.xml look like and where should
I be supplying a reasonable potential input ($name.pot.in) to see
if the module does work.
I will also email Victor the files I had problems with (had
Hi Christoph,
I tried your suggestion, but it doesn't work. I get this error: relocation
R_X86_64_32 against `.rodata' can not be used when making a shared object;
recompile with -fPIC.
I tried a fresh install of the normal gromacs compiled as static, and tried
recompiling votca against it and
Am 11. Oktober 2011 16:24 schrieb Patrick Kiley pjki...@gmail.com:
Hi Christoph,
I tried your suggestion, but it doesn't work. I get this error: relocation
R_X86_64_32 against `.rodata' can not be used when making a shared object;
recompile with -fPIC.
Hmm, that could be the fPIC bug of gcc,
Hi Christoph,
Here is the output of $ pkg-config --libs libgmx:
Package libgmx was not found in the pkg-config search path.
Perhaps you should add the directory containing `libgmx.pc'
to the PKG_CONFIG_PATH environment variable
No package 'libgmx' found
On Tue, Oct 11, 2011 at 3:45 PM,
Here is the contents of the entire file:
Determining if the function GromacsVersion exists in the
/usr/local/gromacs/lib/libgmx.a failed with the following output:
Change Dir: /home/patrick/votca/src/csg/CMakeFiles/CMakeTmp
Run Build Command:/usr/bin/make cmTryCompileExec/fast
/usr/bin/make -f
Am 11. Oktober 2011 18:08 schrieb Patrick Kiley pjki...@gmail.com:
Here is the contents of the entire file:
Determining if the function GromacsVersion exists in the
/usr/local/gromacs/lib failed with the following output:
That looks strange to me, did you specify GMX_LIBRARY by hand?
For
I didn't specify anything by hand in the case above.
Since I am using double precision gmx, should I specify -DGMX_D_LIBRARY
rather than _DGMX_LIBRARY?
patrick
On Tue, Oct 11, 2011 at 5:17 PM, Christoph Junghans jungh...@votca.orgwrote:
Am 11. Oktober 2011 18:08 schrieb Patrick Kiley
11 matches
Mail list logo
