On 07/04/2013 07:59 PM, Mark Abraham wrote:
I plan to release 4.6.3 tomorrow, once I've gotten some more urgent
stuff off my plate:-).
Mark
thanks a lot for kind messages, Mark.
It seems that Gromacs update more and more frequently
Albert
--
gmx-users mailing listgmx-users@gromacs.o
I plan to release 4.6.3 tomorrow, once I've gotten some more urgent
stuff off my plate :-).
Mark
On Thu, Jul 4, 2013 at 7:47 PM, Albert wrote:
> On 07/04/2013 05:52 PM, Szilárd Páll wrote:
>>
>> FYI: 4.6.2 contains a bug related to thread affinity setting which
>> will lead to a considerable per
On 07/04/2013 05:52 PM, Szilárd Páll wrote:
FYI: 4.6.2 contains a bug related to thread affinity setting which
will lead to a considerable performance loss (I;ve seen 35%) as well
as often inconsistent performance - especially with GPUs (case in
which one would run many OpenMP threads/rank). My a
FYI: 4.6.2 contains a bug related to thread affinity setting which
will lead to a considerable performance loss (I;ve seen 35%) as well
as often inconsistent performance - especially with GPUs (case in
which one would run many OpenMP threads/rank). My advice is that you
either use the code from git
On 07/04/2013 11:18 AM, Mark Abraham wrote:
No idea. I do not think there is any need for you to use
BUILD_SHARED_LIBS=OFF, and it could well be the problem.
Mark
thank you all the same.
I found the problem, there is a subdirectory in cuda5.0:
/export/cuda5.0/cuda
the problem solved after I
No idea. I do not think there is any need for you to use
BUILD_SHARED_LIBS=OFF, and it could well be the problem.
Mark
On Thu, Jul 4, 2013 at 11:07 AM, Albert wrote:
> On 07/04/2013 10:43 AM, Oliver Schillinger wrote:
>>
>> It seems that GROMACS is looking for a shared library, but you compiled
On 07/04/2013 10:43 AM, Oliver Schillinger wrote:
It seems that GROMACS is looking for a shared library, but you
compiled FFTW statically (--enable-static). Either recompile FFTW
--enable-shared or link GROMACS statically by passing
-DBUILD_SHARED_LIBS=OFF to cmake.
Hello guys:
thanks a l
On Thu, Jul 4, 2013 at 10:31 AM, Mark Abraham wrote:
> On Thu, Jul 4, 2013 at 9:09 AM, Albert wrote:
>> Hello:
>>
>> I am trying to compile Gromacs-4.6.2 for a GPU cluster with following
>> command:
>>
>>
>> CC=icc FC=ifort F77=ifort CXX=icpc
>> CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw
On Thu, Jul 4, 2013 at 10:43 AM, Oliver Schillinger
wrote:
> It seems that GROMACS is looking for a shared library, but you compiled FFTW
> statically (--enable-static). Either recompile FFTW --enable-shared or link
> GROMACS statically by passing -DBUILD_SHARED_LIBS=OFF to cmake.
The FindFFTW.cm
It seems that GROMACS is looking for a shared library, but you compiled
FFTW statically (--enable-static). Either recompile FFTW --enable-shared
or link GROMACS statically by passing -DBUILD_SHARED_LIBS=OFF to cmake.
On our cluster I had problems compiling the MPI version of GROMACS with
dynam
On Thu, Jul 4, 2013 at 9:09 AM, Albert wrote:
> Hello:
>
> I am trying to compile Gromacs-4.6.2 for a GPU cluster with following
> command:
>
>
> CC=icc FC=ifort F77=ifort CXX=icpc
> CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw:/export/mpi/mvapich2.amd/1.4
> cmake .. -DGMX_MPI=ON -DCMAKE_INS
Hello:
I am trying to compile Gromacs-4.6.2 for a GPU cluster with following
command:
CC=icc FC=ifort F77=ifort CXX=icpc
CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw:/export/mpi/mvapich2.amd/1.4
cmake .. -DGMX_MPI=ON
-DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs -DGMX_GPU=ON
-
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