[Pw_forum] phcg in espresso-4.0.1

pysdw at bath.ac.uk pysdw at bath.ac.uk
Fri Aug 22 10:35:25 CEST 2008

Dear developers, 

I've been using pw, phcg, dynmat to calculate Raman intensities of some
simple molecules in espresso-3.2.3 and have just moved to espresso-4.0.1; am
using either a single linux PC (1GB) or, for parallel, a E5462 Supermicro
cluster (128 cores total, 2 GB/core). Both code versions were compiled on
both machines with recent versions (>9.0.0) of the Intel FC.

In 3.2.3, all appears fine (code completes, results look credible) but, in
4.0.1, phcg generates a SIGSEGV error in the first calculation after the
point 'Starting calculation of Raman coefficients' on both machines. I've
read the forum messages - changing stack limits does not solve this. Have
not experienced any other such crashes in 4.0.1 so far. 

My question is whether I am safe to stick to espresso 3.2.3 for this work?
It seems the simplest solution. I've browsed the change log and didn't see
any reason why not, but your comments would be appreciated. 

Since the forum suggests it's a compiler problem, I haven't posted my input
files, but I will be happy to post them if anyone does want them. 

best regards,
Daniel Wolverson

Department of Physics
University of Bath
Bath BA2 7AY

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