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.
Sincerely,
Hossein
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