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Dear VASP users,

I have compiled VASP 4.6.26 on a P4 Linux cluster (8 cpus) using ifc 9.0 and mkl 8.0. This is the second 8 cpu cluster onto which I compile VASP and I used exactly the same options, compilers and libraries for both clusters. However, the new cluster is installed with RHEL 4 (corresponding to Fedora Core 3) while the "old" one is a RHL 7.2 (corresponding to RHEL 2.1). I am also using LAM-MPI.
On the recently installed cluster, when running VASP (serial but parallel gives the same kind of error), everything starts normally but finally VASP crashes with:

"forrtl: severe (174): SIGSEGV, segmentation fault occurred stack trace terminated abnormally."

The only thing written to the stdout is:

"vasp.4.6.26 15Dec04 complex
POSCAR found : 2 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR"

and the tail of the OUTCAR is:

"initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 44.0000000 magnetization
keeping initial charge density in first step


----------------------------------------------------------------------------------------------------
----


Maximum index for augmentation-charges 10845 (set IRDMAX)"

There is no other information...
I installed ifc and mkl as non-root AND as root: same result.
I also tried to recompile VASP with less agressive optimisation flags: again, same thing.
However, if I simply copy my 'vasp' executable file from my first cluster to the new one, everything works fine!

I don't understand at this point what is going on and would really appreciate your help with this.

With best regards,
Rudy C.

This problem appears over and over again:(
It seems to appear not in all cases, but I haven't caught any orderliness.
There are several presumption but I am not sure:
1.x86_64 (I encountered this kind of problem only on the x86_64 linux);
2.lib (libgoto in my case);

Can anybody give me some advice?
Thank afore.

Avan.

please first of all upgrade vasp to the latest release (4.6.28) and check whether the error persists.

[quote="admin"]please first of all upgrade vasp to the latest release (4.6.28) and check whether the error persists.[/quote]

yes. the one I used is the latest release (4.6.28). And the error does exists when the libgoto is used in my cases.

When I changed libgoto to Intel mkl 9.0, some cases which are failed when libgoto is used are performed normally.

So, maybe it is due to the imperfectness of libgoto on x86_64 OS. I'm not sure. It is just a guess based on the tests I have done. It should be noticed that I have only tested two version (r1.02 and r1.09) of libgoto. They seems not perfect for the VASP calculation on x86_64 OS. Certainly, there is another possibility that I have made improper compile settings on libgoto. (I just used the quickbuild.64bit script to build the lib in the case of r1.09 version.)

probably your lobgoto is not built correctly, you are right. We have never had similar troubles with this library