NAMD 2.14 (GPU)
ウェブページ
http://www.ks.uiuc.edu/Research/namd/
バージョン
2.14
ビルド環境
- GCC 10.3.1 (gcc-toolset/10)
- Intel MKL 2022.2.1
- CUDA 11.6
ビルドに必要なファイル
- NAMD_2.14_Source.tar.gz
- tcl8.5.9-linux-x86_64.tar.gz
- tcl8.5.9-linux-x86_64-threaded.tar.gz
- http://www.ks.uiuc.edu/Research/namd/libraries より取得
- fftw については MKL を利用
ビルド手順
#!/bin/sh
VERSION=2.14
CHARM_VERSION=6.10.2
WORKDIR=/gwork/users/${USER}/namd-gnu
SOURCEDIR=/home/users/${USER}/Software/NAMD/${VERSION}
NAME=NAMD_${VERSION}_Source
TARBALL=${SOURCEDIR}/${NAME}.tar.gz
#LIBURL=http://www.ks.uiuc.edu/Research/namd/libraries
#FFTW=fftw-linux-x86_64
#FFTW_URL=${LIBURL}/${FFTW}.tar.gz
TCL=tcl8.5.9-linux-x86_64
#TCL_URL=${LIBURL}/${TCL}.tar.gz
TCL_THREADED=tcl8.5.9-linux-x86_64-threaded
#TCL_THREADED_URL=${LIBURL}/${TCL_THREADED}.tar.gz
#TARBALL_FFTW=${SOURCEDIR}/${FFTW}.tar.gz
TARBALL_TCL=${SOURCEDIR}/${TCL}.tar.gz
TARBALL_TCL_THREADED=${SOURCEDIR}/${TCL_THREADED}.tar.gz
PARALLEL=12
#------------------------------------------------------------------
umask 0022
export LANG=""
export LC_ALL=C
module -s purge
module -s load gcc-toolset/10
module -s load mkl/2022.2.1
module -s load cuda/11.6
cd ${WORKDIR}
if [ -d ${NAME} ]; then
mv ${NAME} namd_erase
rm -rf namd_erase &
fi
tar zxf ${TARBALL}
cd ${NAME}
tar xf charm-${CHARM_VERSION}.tar
cd charm-${CHARM_VERSION}
export CC=gcc
export CXX=g++
export F90=gfortran
export F77=gfortran
./build charm++ multicore-linux-x86_64-gcc \
--no-build-shared --with-production -j${PARALLEL}
cd multicore-linux-x86_64-gcc/tests/charm++/megatest
make pgm
../../../bin/charmrun ./pgm +p${PARALLEL}
cd ../../../../
cd ../
tar zxf ${TARBALL_TCL}
mv ${TCL} tcl
tar zxf ${TARBALL_TCL_THREADED}
mv ${TCL_THREADED} tcl-threaded
./config Linux-x86_64-g++ \
--charm-arch multicore-linux-x86_64-gcc \
--with-mkl \
--with-python \
--with-cuda
cd Linux-x86_64-g++
sed -i -e "/PYTHONLIB/s/lib64/lib64 -lpython3.9/" Make.config
make -j${PARALLEL}
make release