namd-2.8 설치 기록

[시스템정보]

OS : CentOS 5.3

 

$ module load compiler/intel-2015  mpi/mvapich2-2.1 applic/fftw-2.1.5-single

$ tar xvf NAMD_2.8_Source.tar 

$ cd NAMD_2.8_Source

$ tar xvf charm-6.3.2.tar

$ cd charm-6.3.2

$ ./build charm++ mpi-linux-x86_64 mpicxx ifort --no-build-shared --with-production

$ cd ..

$ vi arch/Linux-x86_64-icc.arch

#############################

[변경 전]

CXXOPTS = -i-static -O2 $(FLOATOPTS)

COPTS = -i-static -O2 $(FLOATOPTS)

[변경 후]

CXXOPTS = -static-intel -O2 $(FLOATOPTS)

COPTS = -static-intel -O2 $(FLOATOPTS)

#############################

  

$ vi arch/Linux-x86_64.fftw 

#############################

[변경 전]

FFTDIR=/Projects/namd2/fftw/linux-x86_64

FFTLIB=-L$(FFTDIR)/lib -lsrfftw -lsfftw

FFTFLAGS=-DNAMD_FFTW

 

[변경 후]

FFTDIR=/applic/compilers/intel/2015/mpi/mvapich2/2.1/applib2/FFTW2/2.1.5/single

FFTLIB=-L$(FFTDIR)/lib -lrfftw -lfftw

FFTFLAGS=-DNAMD_FFTW -DNAMD_FFTW_NO_TYPE_PREFIX

#############################

 

$ vi arch/Linux-x86_64.tcl

#############################

[변경 전]

TCLDIR=/Projects/namd2/tcl/linux-x86_64

TCLLIB=-L$(TCLDIR)/lib -ltcl8.3 -ldl

 

[변경 후]

TCLDIR=/applic/common/TCL/8.5.9

TCLLIB=-L$(TCLDIR)/lib -ltcl8.5 -ldl

#############################

 

$ ./config Linux-x86_64-icc --charm-base ./charm-6.3.2 \

--charm-arch mpi-linux-x86_64-ifort-mpicxx \

--with-tcl --tcl-prefix /applic/common/TCL/8.5.9 \

--with-fftw --fftw-prefix /applic/compilers/intel/2015/mpi/mvapich2/2.1/applib2/FFTW2/2.1.5/single

 

$ cd Linux-x86_64-icc

$ make