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--- admin:compilaciones:namd [2025/09/17 14:03] – created joaquintorres
+++ admin:compilaciones:namd [2025/09/17 18:33] (current) – [Versión multinodo] joaquintorres
@@ Line 1: / Line 1: @@
 ====== NAMD ======
+===== Versión Multicore =====
 <code>
@@ Line 20: / Line 22: @@
 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>