daiqizhi
module load linux-centos7-zen/python-3.9.9-gcc-8.5.0-4plpqa6
. ~/intel/oneapi/mkl/latest/env/vars.sh
export MKL_DEBUG_CPU_TYPE=5
. ~/intel/oneapi/mpi/latest/env/vars.sh
cd charm-6.10.2
./build charm++ verbs-linux-x86_64 icc smp --with-production
wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
tar xzf fftw-linux-x86_64.tar.gz
mv linux-x86_64 fftw
wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64.tar.gz
wget http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64-threaded.tar.gz
tar xzf tcl8.5.9-linux-x86_64.tar.gz
tar xzf tcl8.5.9-linux-x86_64-threaded.tar.gz
mv tcl8.5.9-linux-x86_64 tcl
mv tcl8.5.9-linux-x86_64-threaded tcl-threaded
module load linux-centos7-zen/gcc-7.4.0-gcc-8.5.0-irxcd32
./config Linux-x86_64-icc --charm-arch verbs-linux-x86_64-smp-icc --with-cuda --with-mkl
./charmrun ++local +p8 ++ppn 16 ./namd2 apoa1/apoa1.namd
