2017. 10. 27. 10:14 나의일 관련/Linux
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
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