[gmx-developers] make install-mdrun

Carsten Kutzner ckutzne at gwdg.de
Wed Oct 24 14:46:24 CEST 2012 

On 10/24/2012 02:21 PM, Roland Schulz wrote:
>
>
> On Wed, Oct 24, 2012 at 7:45 AM, Mirco Wahab 
> <mirco.wahab at chemie.tu-freiberg.de 
> <mailto:mirco.wahab at chemie.tu-freiberg.de>> wrote:
>
>     Am 24.10.2012 13:02, schrieb Szilárd Páll:
>     >  On 10/20/2012 07:46 PM, Szilárd Páll wrote:
>     >>  On Sat, Oct 20, 2012 at 5:43 PM, Mirco Wahab
>     <wahab-mail at gmx.de <mailto:wahab-mail at gmx.de>> wrote:
>     >>
>     >>         icc 13.0.0 CUDA5        build fail,    -
>     >>
>     >>
>     >>     That should work out of the box -- unless you're using an fftw
>     >>     that is older than 3.3.1. What error are yo getting?
>     >
>     >     is icc 13 required for building 4.6 with GPU support or
>     should icc
>     >     12 do as well?
>     >
>     > I'm ont entirely sure about the officially supported versions,
>     but both
>     > 12 and 13 work fine.
>
>     I retestet CUDA5 + icc13 on x64-Linux (OpenSuSE) and it builds
>     perfectly, as you expected. My error from test before may have
>     resulted from a unlucky combination of GMX_PREFER_STATIC_LIBS
>     and BUILD_SHARED_LIBS in my build script.
>
> Any combination of these flags should work. Let us know if you have 
> some combination which reproducible fails.
Hi,

I cannot get it compiled at all with icc, see below.

Best,
   Carsten


mkdir build
cd build
source /usr/local/intel/ics/compilerpro-12.0.0.084/bin/iccvars.sh intel64
export ICC=/usr/local/intel/ics/composerxe-2011.0.084/bin/intel64/icc
export ICPC=/usr/local/intel/ics/composerxe-2011.0.084/bin/intel64/icpc
module add MPIBPC/cuda-5.0.35

cmake .. \
-DCMAKE_C_COMPILER=$ICC \
-DCMAKE_CXX_COMPILER=$ICPC


[  0%] Building NVCC (Device) object 
src/gmxlib/cuda_tools/./cuda_tools_generated_pmalloc_cuda.cu.o
/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(235): error: 
omission of exception specification is incompatible with previous 
function "__isinff"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6073): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(236): error: 
omission of exception specification is incompatible with previous 
function "__isinf"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6087): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(238): error: 
omission of exception specification is incompatible with previous 
function "__isinfl"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6410): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(245): error: 
omission of exception specification is incompatible with previous 
function "__isnanf"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6074): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(246): error: 
omission of exception specification is incompatible with previous 
function "__isnan"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6086): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(248): error: 
omission of exception specification is incompatible with previous 
function "__isnanl"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6411): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(275): error: 
omission of exception specification is incompatible with previous 
function "__finitef"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6084): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(276): error: 
omission of exception specification is incompatible with previous 
function "__finite"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6083): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(278): error: 
omission of exception specification is incompatible with previous 
function "__finitel"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6409): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(285): error: 
omission of exception specification is incompatible with previous 
function "__signbitf"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6090): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(286): error: 
omission of exception specification is incompatible with previous 
function "__signbit"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6085): here

/sw/cluster/intel/ics/composerxe-2011.0.084/compiler/include/math.h(288): error: 
omission of exception specification is incompatible with previous 
function "__signbitl"
/usr/local/cuda/cuda50/toolkit/5.0.35/include/math_functions.h(6403): here

/usr/include/c++/4.1.2/bits/cpp_type_traits.h(358): error: expected an 
identifier

/usr/include/c++/4.1.2/bits/cpp_type_traits.h(371): error: expected an 
identifier

14 errors detected in the compilation of 
"/tmp/tmpxft_00000dbc_00000000-9_pmalloc_cuda.compute_30.cpp1.ii".
CMake Error at 
CMakeFiles/cuda_tools_generated_pmalloc_cuda.cu.o.cmake:256 (message):
   Error generating file
/home/ckutzne/installations/gromacs/build/src/gmxlib/cuda_tools/./cuda_tools_generated_pmalloc_cuda.cu.o


make[2]: *** 
[src/gmxlib/cuda_tools/./cuda_tools_generated_pmalloc_cuda.cu.o] Error 1
make[1]: *** [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all] Error 2
make: *** [all] Error 2



> Roland
>
>
>     So all is ok now. Thanks!
>
>     M.
>
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