Installation of VASP on Opteron cluster

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saurabh · #1 Post by **saurabh** » Thu Apr 07, 2005 7:12 am

Hello all,

Here we have an Opteron cluster built with ROCKS 64-bit [ Red Hat Linux EL 3.0]. The version of MPICH is 1.2.6-1 and LAM is 7.1.1-1. Which makefile I should use to compile the VASP program for parallel run. I have tried with pgf90 and IFC 8.1. The VASP.4.lib is compiling and the libdmy.a is made (It shows an error libdmy.a : no such file or directory but it is made actually). But when compiling VASP 4.6 with ifc I got the error in a file latlib.f90. pgf90 is fiving errors like unknown option -ldmy ). I have installed the Intel Math kernel Library also. Still its giving errors. Please help

grassman · #2 Post by **grassman** » Fri Apr 08, 2005 1:19 am

I don't know about compiling for parallel systems, but I do know that the 4.6.26 release included Opteron makefiles for both IFC and PGF, just make sure you set up the links carefully (might solve the pgf90 error concerning -ldmy). As far as the Intel MKL libraries are concerned... If you are even able to compile VASP for the Opteron using MKL, it will run very badly, as they are optimized for Intel processors. Try using the Opteron Goto libraries, or perhaps AMD's math libraries (ACML), which are free for download from AMD's website. And if you still can't get it, perhaps a more detailed description of your compilation errors would help people give you assistance. Good luck.