ClementinaXXI admines

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====== NAMD ======
===== Versión Multicore =====


<code>
ml intel openmpi4 dpl
wget https://www.ks.uiuc.edu/Research/namd/alpha/2.15_intelgpu/download/NAMD_2.15alpha3_Source.tar.gz
tar xzf NAMD_2.15alpha3_Source.tar.gz
cd namd


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-threaded.tar.gz
ln -s tcl8.5.9-linux-x86_64-threaded tcl

wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
tar xzf fftw-linux-x86_64.tar.gz
ln -s linux-x86_64 fftw

git clone https://github.com/UIUC-PPL/charm.git
cd charm
vim ../Make.charm # Actualizo la variable a CHARM=/data/shared/apps/namd/2.15-sycl/charm_2023-12-18/
./build charm++ multicore-linux-x86_64 icx -j64 --with-production
cd ..
./config Linux-x86_64-dpcpp-AOT --charm-arch multicore-linux-x86_64-icx
cd Linux-x86_64-dpcpp-AOT
make -j64 # Actualizar los paths de fftw y tcl en los makefiles

</code>
===== Versión multinodo =====
<code>
ml intel mpi dpl autotools
wget https://www.ks.uiuc.edu/Research/namd/alpha/2.15_intelgpu/download/NAMD_2.15alpha3_Source.tar.gz
tar xzf NAMD_2.15alpha3_Source.tar.gz
cd namd


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-threaded.tar.gz
ln -s tcl8.5.9-linux-x86_64-threaded tcl


wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
tar xzf fftw-linux-x86_64.tar.gz
ln -s linux-x86_64 fftw

git clone https://github.com/UIUC-PPL/charm.git
cd charm

CC=icx; CXX=icpx; F90=ifort; F77=ifort; MPICXX=mpiicpc; MPI_CXX=mpiicpc
I_MPI_CC=icx; I_MPI_CXX=icpx; I_MPI_F90=ifort; I_MPI_F77=ifort
export I_MPI_CC I_MPI_CXX I_MPI_F90 I_MPI_F77 CC CXX F90 F77 MPICXX MPI_CXX
./buildold charm++ mpi-linux-x86_64 smp mpicxx --with-production
cd ..


./config Linux-x86_64-dpcpp-AOT.mpi-smp --charm-arch mpi-linux-x86_64-smp-mpicxx
cd Linux-x86_64-dpcpp-AOT.mpi-smp
make -j64

</code>