[molpro-user] error in test jobs

[Andy May]

This is because flexlm is set to print verbose debugging information. 
Somewhere in the system profile the environment variable 
FLEXLM_DIAGNOSTICS is set to 3 or higher. You should modify this or 
override with:

export FLEXLM_DIAGNOSTICS=0

Once you have this fixed you should then see:

 > ifort -v
ifort version 13.1.3

then you need to build Molpro from scratch.

Best wishes,

Andy

On 29/08/13 07:39, bhaskar sharma wrote:
> Dear Andy
>
> Thanks for your response.
>
> The output of the command 'ifort -v' is given below.
>
> Checkout succeeded: FCompL/F9038C2120BA
>          License file: /opt/intel/licenses/l_RMT5WJG3.lic
>          No server used
> ifort version 13.1.3
>
> The OS of the server is CentOS release 4.4 (Final)
>
> Thanks in advance
>
> Bhaskar Sharma
>
> On Wed, Aug 28, 2013 at 6:30 PM, Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>> wrote:
>
>     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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