Compiling NAMD 2.9 on ARCHER
The instructions are for compiling NAMD 2.9 on ARCHER (Cray XC30, Ivy Bridge)
Compiler
NAMD should be compiled using the Intel compilers on ARCHER.
Set up your environment
Swap to the Intel programming environment:
module swap PrgEnv-cray PrgEnv-intel
and add the FFTW2 library:
module load fftw/2.1.5.6
Build TCL 8.4
You must use TCL 8.4
cd unix ./configure --enable-icc --disable-load --disable-shared --disable-threads --prefix=/home/y07/y07/namd/tcl8.4.20
Edit following lines in Makefile
CC = cc -pipe -m64 -march=native CFLAGS_OPTIMIZE = -O3 ENV_FLAGS = -DNO_UNAME
Then Make
make clean make make install
Build CHARM
Unpack source which comes with NAMD
tar -xvf charm-6.5.1.tar
Build
./build charm++ mpi-crayxc -O -DCMK_OPTIMIZE=1
Build NAMD
Modify CRAY-XC.fftw to be the following
FFTLIB=-lsrfftw -lsfftw FFTFLAGS=-DNAMD_FFTW FFT=$(FFTINCL) $(FFTFLAGS)
Modify the following lines in CRAY-XC.tcl to point to TCL 8.4 location and version 8.4, e.g
TCLDIR=/home/y07/y07/namd/tcl8.4.20/ TCLLIB=-L$(TCLDIR)/lib -ltcl8.4
Modify CRAY-XC-intel.arch
CHARMARCH = mpi-crayxc
Configure
./config CRAY-XC-intel
Make
cd CRAY-XC-intel make
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