[Pw_forum] Compilation of QE 4.3.2 on (grid) cluster with OpenMPI / OpenMP

[Axel Kohlmeyer]

On Mon, Nov 14, 2011 at 10:53 AM, Cristian Degli Esposti Boschi
<degliesposti at bo.imm.cnr.it> wrote:
> Dear all,

dear cristian,

> together with Roberto Alfieri in Parma we are trying to install QE 4.3.2
> on a new cluster to be used also in a Grid environment.
>
> We are experiencing two types of problems:
>
> 1) if one selects compilation with OpenMP (--enable-openmp) the
> following error is reported:
>
> ################################################################
> # sum_band.f90:121: internal compiler error: in make_decl_rtl, at
> # varasm.c:893
> ################################################################

internal compiler error is _always_ a bug in the compiler.
in this case it likely means, that OpenMP support is not
working well.

>
> 2) if OpenMP is not selected compilation seems to be ok,
> but then the following errors are reported when one tries to
> run examples involving executables other than pw.x
>
> running the band-structure calculation for Si...
> ###############################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> ###############################################################
>
>  running the phonon calculation at X for Si...
> ###############################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> ###############################################################

those are likely also due to the compiler.

>
> The Linux environment essentially is
> Scientific Linux 5.4 x86_64 with gcc 4.1.2 and openmpi-1.4-4

there you go. if you have gcc-4.1.x and particularly the gfortran
compiler bundled with it, you will have a hell of a time compiling
Q-E with it. gfortran-4.1.x has been a "work in progress".
you should upgrade to at least version 4.4.x and better 4.5.x.

axel.

> Does anyone have suggestions on how to fix these errors?
>
> Thanks for your time.
>
> Cristian Degli Esposti Boschi
> CNR-IMM, Sezione di Bologna,
> via Gobetti, 101, 40129, Bologna, Italia
> tel. ++39 051 6399152, fax ++39 051 6399216
> degliesposti -AT- bo.imm.cnr.it
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>



-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.