vmd가요구하는프로그램리스트:
tcl/tk/8.04
fltk1.0.x
python2.0
소스:vmd-1.6.1a3.src.tar.gz
dribinary:vmd-1.6.1a3.bin.LINUX.opengl.tar.gz
먼저 소스 푼후 linuxdri 푼다.
Tcl/tk는8.0이설치되어야한다.
/usr/local/lib/tcl8.0
/lib/tcl8.0
/lib/tc8.0
KPACKAGE를이용하여지운다.
TAR로TCL/TK8.0.5설치한다.
1.viconfigure파일을편집한다.
$install_library_dir
path에있으면안된다.
$install_bin_dir
path에있으야함
vmddata실행파일이설치되어야하는곳
kwriteconfigure
ctrlF찾기하여바꾼다.F3로연속바꾼다.
tcl8.0.4->tcl8.0.5
tk8.0.4->tk8.0.5
2../configure로configure한다.
./configureLINUXOPENGLFLTKTKImdSILENTTCLPYTHONPTHREADS
./configureLINUXDRITKTCLFLTK
./configure
3.cd./src
makedepend
make
(makeinstall)하면/LINUX하의vmd_LINUX를컴파일한것으로보고환경만설치된다.다시컴파일하려면
touchMakedata.depend하여dependfileflush하면된다.
4.vi.cshrccshell에서컴파일되어있슴
vmd가있는/usr/local/bin가패스내에있도록한다.
bash일경우패스거는예
(vi.bashrc)
exportPGI=/home/pgi
exportPATH=/usr/local/pbs/bin:/usr/local/mpi-1.2.1/bin:/usr/local/bin:$PGI/linux86/bin:/usr/local/namd2.3b1/Linux-i686-MPI-pgCC:$PATH
exportMANPATH=$MANPATH:$PGI/man:/usr/local/pbs/man
exportLM_LICENSE_FILE=$LM_LICENSE_FILE:$PGI/license.dat
csh일경우
vi.cshrc
5.Vmd와FLTK사용법
tarxvfzffltk-1.0.7-source.tar.gz7에서9까지
ln-sfltk-1.0.Xfltk
ln-sfltkinclude
mkdirLINUXPPC
cdfltk,andmakeyourFLTKlibraries...
cd..
cdLINUXPPC
cp../fltk/lib/*.a
6.scripts
ThesearetheinitializationscriptsusedbyTcl,TclX,TclDPas
wellasthecoreVmdroutines.The'vmd'startupscriptshouldset
severalenvironmentvariablesasfollows:
TCL_LIBRARY$VmdDIR/scripts/tcl
TCLX_LIBRARY$VmdDIR/scripts/tclX
DP_LIBRARY$VmdDIR/scripts/dp
andthevmdscriptsarein
$VmdDIR/scripts/vmd
MPIProgramRun예제
telnetcluster.kist.re.kr8080
login:
passwd:
*ForFortran77,use"pgf77-Vx.f"
*ForFortran90,use"pgf90-Vx.f"
*ForHPF,use"pghpf-Vx.f"
*ForC++,use"pgCC-Vx.c"
*ForC,use"pgcc-Vx.c"
RunninganMPI-CHProgram
%cp-r$PGI/bench./bench
%cd./bench/mpihello
%pgf77-ompihellompihello.f-lfmpich-lmpich
%mpirunmpihelloHelloworld! I'mnode0
%mpirun-np4mpihello
Helloworld! I'mnode0
Helloworld! I'mnode2
Helloworld! I'mnode1
Helloworld! I'mnode3