NAMD 3.0 - MPI
ウェブページ
http://www.ks.uiuc.edu/Research/namd/
バージョン
3.0
ビルド環境
- GCC 13.1.1 (gcc-toolset-13)
- Intel MKL 2024.1
- Open MPI 4.1.6
ビルドに必要なファイル
- NAMD_3.0_Source.tar.gz
- tcl, tcl-threaded は 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=3.0
CHARM_VERSION=8.0.0
WORKDIR=/gwork/users/${USER}
SOURCEDIR=/home/users/${USER}/Software/NAMD/${VERSION}
NAME=NAMD_${VERSION}_Source
TARBALL=${SOURCEDIR}/${NAME}.tar.gzLIBURL=http://www.ks.uiuc.edu/Research/namd/libraries
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_TCL=${SOURCEDIR}/${TCL}.tar.gz
TARBALL_TCL_THREADED=${SOURCEDIR}/${TCL_THREADED}.tar.gz
PARALLEL=12#------------------------------------------------------------------
umask 0022export LANG=""
export LC_ALL=Cmodule -s purge
module -s load gcc-toolset/13
module -s load mkl/2024.1
module -s load openmpi/4.1.6/gcc13
cd ${WORKDIR}
if [ -d ${NAME} ]; then
mv ${NAME} namd_erase
rm -rf namd_erase &
fitar zxf ${TARBALL}
cd ${NAME}
tar xf charm-${CHARM_VERSION}.tarcd charm-${CHARM_VERSION}
export CC=gcc
export CXX=g++
export F90=gfortran
export F77=gfortran
export MPICXX=mpicxx
export MPICC=mpicc
export MPIF90=mpif90
export MPIF77=mpif90./build charm++ mpi-linux-x86_64 \
--no-build-shared --with-production -j${PARALLEL}
cd ../
tar zxf ${TARBALL_TCL}
mv ${TCL} tcl
tar zxf ${TARBALL_TCL_THREADED}
mv ${TCL_THREADED} tcl-threaded
./config Linux-x86_64-g++ \
--charm-arch mpi-linux-x86_64 \
--with-mkl \
--with-python
cd Linux-x86_64-g++make -j${PARALLEL}
make release