[molpro-user] error in test jobs

[bhaskar sharma]

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> 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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>>
>>
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