DESMOND-3.4.0.2 설치 기록

기본 환경 설정은 module load 로 설정해서 사용

$ module load compiler/gcc-4.4.6 mpi/openmpi-1.4.3

$ export LD_LIBRARY_PATH=/applic/wa/PYTHON/2.7.3/lib:$LD_LIBRARY_PATH

$ export PATH=/applic/wa/PYTHON/2.7.3/bin:$PATH

$ tar xvzf pcre-8.21.tar.gz 

$ cd pcre-8.21

$ ./configure --prefix=/home01/sunlsy/applib 

$ make

$ make install

$ cd ..

$ tar xvzf boost_1_54_0.tar.gz 

$ cd boost_1_54_0

$ vi bootstrap.sh

    PREFIX=/home01/sunlsy/applib

$ ./bootstrap.sh

$ ./b2 install --prefix=/home01/sunlsy/applib  

$ cd ..

$ tar xvzf sqlite-autoconf-3080002.tar.gz

$ cd sqlite-autoconf-3080002

$ ./configure --prefix=/home01/sunlsy/applib 

$ make

$ make install

$ cd ..

$ tar xvzf libantlr3c-3.2.tar.gz

$ cd libantlr3c-3.2

$ ./configure --prefix=/home01/sunlsy/applib --enable-64bit

$ make

$ make install

$ cd /home01/sunlsy/desmond-sourcecode

$ tar xvzf Desmond-3.4.0.2.tar.gz

$ cd Desmond-3.4.0.2

$ cp share/user-conf.sample.py share/user-conf.py

$ vi share/user-conf.py

$ scons --user-conf=./share/user-conf.py install PREFIX=/home01/sunlsy/Desmond-3.4.0.2

 

## sample run test

$ export DESMOND_PLUGIN_PATH=/home01/sunlsy/Desmond-3.4.0.2/lib/plugin

$ /home01/sunlsy/Desmond-3.4.0.2/bin/desmond \

--include /home01/sunlsy/Desmond-3.4.0.2/share/samples/dhfr.cfg \

--cfg boot.file=/home01/sunlsy/Desmond-3.4.0.2/share/samples/dhfr.dms \

--cfg mdsim.plugin.eneseq.name=dhfr.eneseq