Thank for your prompt response. When I looked at the Blue Water's compiling
page (https://bluewaters.ncsa.illinois.edu/compiling), they
mentioned " ... do NOT use mpicc (for instance) to compile MPI codes, the
cc or CC wrapper already contains the proper compiler and library
invocations."
That's why I have the follwoing in my installation script:
export CC=cc
export CXX=CC
I have also looked at the CMakeError.log, but I can't figured out what's
the problem. Below is the CMakeError.log content.
Any ideas how to fix the error?
Performing C SOURCE FILE Test HAVE_AIX failed with the following output:
Change Dir:
/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp
Run Build Command:"/usr/bin/gmake" "cmTC_f612b/fast"
/usr/bin/gmake -f CMakeFiles/cmTC_f612b.dir/build.make
CMakeFiles/cmTC_f612b.dir/build
gmake[1]: Entering directory
`/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
Building C object CMakeFiles/cmTC_f612b.dir/src.c.o
/opt/cray/craype/2.5.8/bin/cc -DHAVE_AIX -o
CMakeFiles/cmTC_f612b.dir/src.c.o -c
/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c
/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c:
In function 'main':
/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c:3:8:
error: #error
#error
^
gmake[1]: *** [CMakeFiles/cmTC_f612b.dir/src.c.o] Error 1
gmake[1]: Leaving directory
`/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
gmake: *** [cmTC_f612b/fast] Error 2
Source file was:
int main(void) {
#ifndef _AIX
#error
#endif
return 0;
}
Determining if the function gmx_is_double_precision exists in the
/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
failed with the following output:
Change Dir:
/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp
Run Build Command:"/usr/bin/gmake" "cmTC_7fa2f/fast"
/usr/bin/gmake -f CMakeFiles/cmTC_7fa2f.dir/build.make
CMakeFiles/cmTC_7fa2f.dir/build
gmake[1]: Entering directory
`/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
Building CXX object CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o
/opt/cray/craype/2.5.8/bin/CC
-DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -o
CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -c
/u/sciteam/motevase/application/install/votca/csg/CMakeModules/CheckFunctionExists.cpp
Linking CXX executable cmTC_7fa2f
/mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_link_script
CMakeFiles/cmTC_7fa2f.dir/link.txt --verbose=1
/opt/cray/craype/2.5.8/bin/CC
-DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -dynamic
CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -o cmTC_7fa2f
-Wl,-rpath,/u/sciteam/motevase/application/gromacs-2019.1/lib64
/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o: In function `main':
CheckFunctionExists.cpp:(.text+0x10): undefined reference to
`gmx_is_double_precision()'
/usr/bin/ld: link errors found, deleting executable `cmTC_7fa2f'
/usr/bin/sha1sum: cmTC_7fa2f: No such file or directory
collect2: error: ld returned 1 exit status
gmake[1]: *** [cmTC_7fa2f] Error 1
gmake[1]: Leaving directory
`/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
gmake: *** [cmTC_7fa2f/fast] Error 2
Thanks again.
Hossein
On Sunday, March 31, 2019 at 4:06:09 PM UTC-5, Christoph Junghans wrote:
>
>
>
> On Sun, Mar 31, 2019 at 14:57 Mohammad Motevaselian <[email protected]
> <javascript:>> wrote:
>
>> Hi,
>>
>> I am trying to install VOTCA software on Blue waters cluster. Below is my
>> installation script:
>>
>> module swap PrgEnv-cray PrgEnv-gnu
>> module add cmake/3.9.4
>> module add fftw
>> module add boost/1.63.0
>> module add intel/18.0.3.222
>> module add cblas
>> export CRAYPE_LINK_TYPE=dynamic
>> export CRAY_ADD_RPATH=yes
>> export CC=cc
>> export CXX=CC
>> export FC=ftn
>>
>> prefix=/u/sciteam/motevase/application/install/votca-master/
>> version=master
>> git clone -b ${version} --recursive https://github.com/votca/votca.git
>> cd votca
>> mkdir build
>> cd build
>> path_eigen3=/u/sciteam/motevase/application/eigen3.3.7/include/eigen3
>> cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON
>> -DEIGEN3_INCLUDE_DIR=${path_eigen3} -DFFTW3_INCLUDE_DIR=$FFTW_INC
>> -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so
>>
>> -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
>>
>> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/gromacs
>>
>> -DCMAKE_INSTALL_PREFIX=${prefix} ..
>>
>>
>> But I am getting the following error:
>>
>> Fault line: DOTFILE_DIRS =
>> Call Stack (most recent call first):
>> tools/share/doc/CMakeLists.txt:1 (find_package)
>> This warning is for project developers. Use -Wno-dev to suppress it.
>>
>> -- Could NOT find TXT2TAGS (missing: TXT2TAGS_EXECUTABLE)
>> txt2tags not found, help cmake to find it by setting TXT2TAGS_EXECUTABLE
>> -- Boost version: 1.63.0
>> -- Found the following Boost libraries:
>> -- program_options
>> -- filesystem
>> -- system
>> -- Checking for module 'libvotca_tools'
>> -- Package 'fftw3', required by 'libvotca_tools', not found
>> -- Intel(R) MKL was found:
>> MKL_INCLUDE_DIRS:
>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include
>> MKL_LIBRARY_DIRS:
>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64
>> MKL_LIBRARIES:
>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64/libmkl_rt.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libiomp5.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libimf.so
>> -- Checking for module 'sqlite3'
>> -- Found sqlite3, version 3.7.6.3
>> -- Checking for module 'libgromacs_d'
>> -- No package 'libgromacs_d' found
>> -- Checking for module 'libgromacs'
>> -- No package 'libgromacs' found
>> CMake Error at
>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:137
>>
>> (message):
>> Could NOT find GROMACS: Found unsuitable version "0", but required is at
>> least "20160000" (found
>> /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so)
>> Call Stack (most recent call first):
>>
>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:375
>>
>> (_FPHSA_FAILURE_MESSAGE)
>> csg/CMakeModules/FindGROMACS.cmake:76
>> (find_package_handle_standard_args)
>> csg/CMakeLists.txt:85 (find_package)
>>
>>
>> -- Configuring incomplete, errors occurred!
>> See also
>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeOutput.log".
>> See also
>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeError.log".
>>
>> It seems the error is due to the version of gromacs, but I am using
>> Gromacs 2019.1.
>> I would appreciate you help on this.
>>
>
>
> You should have a look at your CMakeError.log, but my guess is that if you
> want to use an mpi-enable libgromacs you need to use an mpi compiler.
>
> I would recommend using a serial libgromacs.
>
> Christoph
>
>>
>> Sincerely,
>> Hossein
>>
>> --
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>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to [email protected] <javascript:>.
>> To post to this group, send email to [email protected] <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/votca.
>> For more options, visit https://groups.google.com/d/optout.
>>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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