[molpro-user] error in test jobs

[bhaskar sharma]

Dear Andy

Thanks for the quick reply.

I have commented the the line ''export FLEXLM_DIAGNOSTICS=3'' and I have
tried to build the Molpro from the scratch using "boost_1_51_0" instead of
"boost_1_54_0". With boost_1_54_0 I am unable to configure with -mpp and
-mppbase

Now I got some different error. Here I am attaching the error message and
the CONFIG file


Thanks in advance

with regards


Bhaskar Sharma



On Thu, Aug 29, 2013 at 12:25 PM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

>
> 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
>>
>>
>>
>>         ______________________________**___________________
>>         Molpro-user mailing list
>>         Molpro-user at molpro.net <mailto:Molpro-user at molpro.net**>
>>         http://www.molpro.net/mailman/**__listinfo/molpro-user<http://www.molpro.net/mailman/__listinfo/molpro-user>
>>         <http://www.molpro.net/**mailman/listinfo/molpro-user<http://www.molpro.net/mailman/listinfo/molpro-user>
>> >
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130829/48a15e2b/attachment.html>
-------------- next part --------------
make[3]: Target `targets' not remade because of errors.
make[3]: Leaving directory `/share/apps/Molpro/src/neci'
make[2]: *** [default] Error 2
make[2]: Leaving directory `/share/apps/Molpro/src/neci'
make[1]: *** [neci] Error 2
make[1]: *** Waiting for unfinished jobs....
make[3]: Leaving directory `/share/apps/Molpro/src/basis'
make[2]: Leaving directory `/share/apps/Molpro/src/basis'
make[3]: Leaving directory `/share/apps/Molpro/src/vscf'
make[2]: Leaving directory `/share/apps/Molpro/src/vscf'
make[1]: Leaving directory `/share/apps/Molpro/src'
make: *** [src] Error 2
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CONFIG
Type: application/octet-stream
Size: 3488 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130829/48a15e2b/attachment.obj>