[molpro-user] MOLPRO Installation

[Andy May]

Mahesh,

I managed to reproduce this problem, it can be solved by adding ccabc.F 
to OPT2 variable in CONFIG and then:

rm -f src/ccsd/ccabc.o
make

I'll make sure this change is included in the next update.

Best wishes,

Andy

On 28/08/14 21:33, G Mahesh wrote:
> Dear MOLPRO Users,
>
> We recently installed the latest version of MOLPRO in our clusters,
> everything was fine during installation. But, after the installation,
> while I was running test calculations (make test for both serial and
> parallel), ten *.errout files (most of them are CI and cisd
> calcualtions) were created. By inspecting the .errout, I got to know
> that the error was due to mismatching of result with the existed one. I
>   have attached CONFIG and also have copied the part of out put of one
> of .errout file (cs2_qcitgrad_d2h.errout). Could you please suggest me
> the way to solve the issue
>
> ****
> ERRORS DETECTED cs2_qcitgrad_d2h.test
>
>        GRADY_NUM        DGRADY_NUM    GRADY_ANAL   DGRADY_ANAL
>      -0.02405328    1.43742970D-09   -0.02519027   -0.00113699
>       0.00000000    3.77658713D-18    0.02519027    0.00113699
>       0.02405328   -1.43742971D-09    0.00000000    0.00000000
>
>          QCI(T)          HF-SCF          QCI(T)          HF-SCF
>   QCI(T)          HF-SCF
>     -833.35459503   -832.92589427   -833.35459503   -832.92589427
> -833.35459503   -832.92589427
>   **********************************************************************************************************************************
>   Variable memory released
> ****
>
> Thanks
> Mahesh
>
>
>
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