[molpro-user] error in test jobs

[Andy May]

Bhaskar,

I believe the problem is in determining the Fortran compiler version. In 
CONFIG you have:

FCVERSION=Checkout License No 13.1.3

however this I would normally expect to be:

FCVERSION=13.1.3

FCVERSION is used internally by configure to determine which files 
should be deoptimized. In your CONFIG file there are no files listed for 
deoptimization, but for that ifort version there should be:

OPT0=copyc6.F
OPT1=explicit_util.F muwvfn.F intface.F avcc.F koopro4.F dlaed4.F
OPT2=musamc.F tstfnc.F dftgrid.F mrf12_singles.F90 
basis_integral_shells.F integrals.F90 geminal.F gcc.F90
OPT3=

It will not help to manually change FCVERSION in CONFIG. What is the 
output of 'ifort -v', eg.:

 > ifort -v
ifort version 13.1.3

Best wishes,

Andy

On 16/08/13 05:40, bhaskar sharma wrote:
> Dear Molpro Users and Developers
>
> This is my first mail to the forum. Recently I have successfully
> installed molpro-2012.1.3 on a blade server. However while doing the
> test calculations some of the test jobs gave the following error.
>
>   *** Long output written to logfile
> /share/apps/Molpro/testjobs/au2o_optdftecp1.log ***
>
>
>   Geometry optimization using default procedure for command KS-SCF
>
>   Geometry written to block  1 of record 700
>
>   Making model hessian for Z-matrix coordinates
>
>   Quadratic Steepest Descent - Minimum Search
>   RECORD=    1800.2  requested length=         556
>   ? Error
>   ? Reservem called with mpp_state=2
>   ? The problem occurs in Reservem
> au2o_optdftecp1.test: ERRORS DETECTED: non-zero return code ... inspect
> output
>
> Any help would be greatly appreciated
>
> Here I am attaching the CONFIG file
>
> Thanks in advance
>
>
>
> Bhaskar Sharma
>
>
>
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