[Q-e-developers] [Pw_forum] Error while ESM calculation

[Paolo Giannozzi]

On Tue, 2013-11-12 at 16:26 +0700, Olga Sedelnikova wrote:

> I checked the example about the ESM_calculation of H2O. It is an
> example of the QE program (ESM_example) [...] I tried to run the
> scf calculation for H2O with esm pb1 (vacuum-slab-vacuum. file
> H2O.bc1.in). I was suprised but execution was aborted.

it happens only if the code is compiled with -D__OPENMP, even if it
is run on a single processor. Not sure why: I don't know (and don't 
want to know) the details of how OpenMP works (when it works, that
is, seldom). Whoever wrote the OpenMP parallelization in esm.f90 is
kindly requested to have a look (just run PW/examples/ESM_example)

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222