Hi,
I tried to install Amber20 - centos 7. I followed the below steps to install but got a error message while running run_cmake.
Step 1:
yum -y install tcsh make \
gcc gcc-gfortran gcc-c++ \
which flex bison patch bc \
libXt-devel libXext-devel \
perl perl-ExtUtils-MakeMaker util-linux wget \
bzip2 bzip2-devel zlib-devel tar
Step 2:
cd /usr/local
/usr/local/cmake-3.18.2-Linux-x86_64.sh
Step 3:
export PATH=$PATH:/usr/local/cmake-3.18.2-Linux-x86_64/bin
Step 4:
tar xvfj /data/Amber/Amber20.tar.bz2
tar xvfj /data/Amber/AmberTools20.tar.bz2
Step 5:
cd /data/Amber/amber20_src
./configure gnu
source /data/Amber/amber20_src/amber.sh
Step 6:
run_cmake file:
# Assume this is Linux:
cmake $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=GNU \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.4 \
-DUSE_FFT=TRUE \
-DMPI=TRUE -DCUDA=TRUE -DOPENMPI=TRUE -DNCCL=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
./run_cmake
-- Amber source found, building AmberTools and Amber
-- Could NOT find MPI_C (missing: MPI_C_LIBRARIES MPI_C_INCLUDE_PATH)
-- Could NOT find MPI_CXX (missing: MPI_CXX_LIBRARIES MPI_CXX_INCLUDE_PATH)
-- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIBRARIES MPI_Fortran_INCLUDE_PATH)
CMake Error at cmake/MPIConfig.cmake:12 (message):
You requested MPI, but the MPI C library was not found. Please install one
and try again, or set MPI_C_INCLUDE_PATH and MPI_C_LIBRARIES to point to
your MPI.
Call Stack (most recent call first):
CMakeLists.txt:118 (include)
-- Configuring incomplete, errors occurred!
See also "/data/Amber/amber20_src/build/CMakeFiles/CMakeOutput.log".
If the cmake build report looks OK, you should now do the following:
make install
source /data/Amber/amber20/amber.sh
Consider adding the last line to your login startup script, e.g. ~/.bashrc
I installed openmpi3 and updated in the bashrc file:
export PATH="${PATH}:/usr/lib64/openmpi3/bin"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/lib64/openmpi3/lib"
Regards
Suguna
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Received on Mon Dec 20 2021 - 13:00:02 PST
