Not able to tune or test MOLPRO 2002.3

[Nick Wilson]

Dear Carl,

If you look in bin/molpro.rc you should see some lines which look like:
--environment MOLPRO_MXMBLK=064
--environment MOLPRO_MXMBLN=064
--environment MOLPRO_CACHE=012288
--environment MOLPRO_UNROLL=2
--environment MOLPRO_MINDGM=08
--environment MOLPRO_MINDGC=12
--environment MOLPRO_MINDGR=02
--environment MOLPRO_MINDGL=06
--environment MOLPRO_MINDGV=15
--environment MOLPRO_FLOPMXM=00554
--environment MOLPRO_FLOPDGM=00743
--environment MOLPRO_FLOPMXV=00392
--environment MOLPRO_FLOPDGV=00287
Are some of the numbers are ***'s? If this is the case then it is due to some 
fortran format statements which are too small.

We patched this is in the development version and I have just deposited a 
patch for 2002.3 called tuning_format which should solve the problem.
You should:
1. Delete the above lines from bin/molpro.rc
2. Run ./patcher in the main molpro directory
3. If you get an error message saying something like you must upgrade
    patcher or rerun configure then do:
    ./configure        (may or may not be necessary)
    make -C utilities patcher
    ./patcher
     iteratively until all patches have been applied.
4. make
5. ./bin/molpro tuning.com

Hope it works,
Nick Wilson

On Thursday 12 December 2002 14:34, you wrote:
> Dear Nick,
>
> Thanks for the quick reply.  When I run the tuning, typing in
> specifically "molpro tuning.com",  I get the following message
>
> Input/Output Error 148: Invalid character
>
>    In Procedure: i_getenv
>         At Line: 648
>
>       Statement: Formatted READ
>            Unit: Internal File
>   Record Number: 1
>
> Current I/O Buffer:
>
> **
> !
>
>
> End of diagnostics
>
> A sample of when I run the testin goes as
>
> **** PROBLEMS WITH TEST JOB h2o_c2v_direct.test
> h2o_c2v_direct.test: ERRORS DETECTED: non-zero return code ... inspect
> output
> **** For further information, look in the output file
> testjobs/h2o_c2v_direct.errout
> **** in the directory
> make[1]: [h2o_c2v_direct.out] Error 1 (ignored)
> Running test job ne_d2h_direct.test
>
>
> Input/Output Error 148: Invalid character
>
>    In Procedure: i_getenv
>         At Line: 648
>
>       Statement: Formatted READ
>            Unit: Internal File
>   Record Number: 1
>
> Current I/O Buffer:
>
> **
> !
>
>
> End of diagnostics
>
> *
>
> I'm at a loss as to what is going on.  Thanks for any help you can give,
> it is greatly appreciated!
>
>
> Carl
>
> Nick Wilson wrote:
> >Hi,
> >Could you be a bit more specific about the error messages.
> >Nick Wilson
> >
> >On Wednesday 11 December 2002 20:52, Carl Krauthauser wrote:
> >>I appear to have successfully installed and compiled MOLPRO 2002.3 in a
> >>RedHat Linus environment using the Intel F95 compiler and the onboard C
> >>compiler.  However, I cannot tune or test MOLPRO without generating
> >>error messages.  Has anyone had similar difficulties and know how to
> >>circumvent them?  Thank you for your help!
> >>
> >>
> >>Carl Krauthauser