[gmx-users] RPMDRUN compilation

gloria fuentes gloria at nmr.chem.uu.nl
Fri Sep 30 12:06:47 CEST 2005

Dear gmx-list

For those who are interested in running **replica exchange molecular 
dynamics** with gromacs, using the *RPMDRUN* program 
(http://ganter.chemie.uni-dortmund.de/~pas/rpmdrun.shtml), we have 
managed to compile and install it in a system type 
2.4.21-sgi303rp05012313_10138 ia64 GNU/Linux

For that purpose, we have used the following programs (and versions)
fftw-2.1.5   gromacs-3.2.1  lam-7.0.6

Due to the architecture of the processor, we have dropped, from the 
Makefile, the compilation option "-malign-double",
since it is an option used for processors x86 (such as pentiums, amds, 
etc) and we are using an ia64 (Itanium2)

On the other hand, we have added the following options:
* for the compilation:
-I/usr/X11R6/include -I/usr/include/Xm

*for the linking:
-L/usr/X11R6/lib/ /usr/X11R6/lib/libXm.a

and at the end of the command,  -lXm

We attached here the Makefile we have successfully used.

Enjoy running the program

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: Makefile
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050930/fa80a989/attachment.ksh>

More information about the gromacs.org_gmx-users mailing list