[molpro-user] MOLPRO with HP itanium machine

Nick Wilson WilsonNT at Cardiff.ac.uk
Tue May 31 18:29:50 BST 2005

Dear Professor Kumar,

S. V. K. Kumar wrote:
> I recently installed MOLPRO on a dual processor hp Itanium machine running
> hp-UX 11i v2. I could compile MOLPRO as per the installation procedure. I
> used all the default options and gave my user license (within single
> quotes). However, when the ./molpro command is given it asks for the license
> each time. So, a shell file was created with -k option giving the license
> and test run was made with h2o_scf.com file. The program runs giving a
> segment fault. 
> The output file and the .rc files are attached as text files.
> The final SCF energy is not printed out at the end of the file like the one
> given in the test output. 
> Can any one help me with the following questions:
> (1) How do I check that my program is using both the processors? 

It looks as if you have compiled a serial version of the code and so you 
will not be using both processors. You need to do:
  ./configure -mpp
in a fresh molpro source tree to configure a parallel build. You will
need the global arrays libraries from
http://www.emsl.pnl.gov/docs/global built with TARGET=HPUX64
Once this is built then running "molpro -n 2" will use both processors.

 > (2) Why is it asking for the user license, even when the CONFIG file
 >     shows the right user license?
 > (3) Why am I getting segment fault?

The input file that you gave  works on the HP-UX itanium machine that I 
have access to. Do the testjobs pass if you do:
  gmake quicktest
in the main source directory? Have you run ./patcher to install the 
latest patches.

> (4) 3 nos. Scratch directories of 10 GB each is created as per installation
> guide.
>     But unable to configure in the environment variable. Pl let us know
> which file to 
>     edit.

molpro will use the directories specified by the -d flag in
bin/molpro.rc or the installed molpro script. These will default the
first defined out of $SCRATCH $TMPDIR or /tmp/$LOGNAME

Best wishes,
Nick Wilson

> S. V. K. Kumar
> -----------------------------------------------
> Prof. S. V. K. Kumar
> PAM Laboratory
> Tata Institute of Fundamental Research
> Homi Bhabha Road, Colaba
> Mumbai 400 005, India
> Phone (Office): +91 - 22 - 2278 2455
>       (Lab)   : +91 - 22 - 2278 2729
> FAX           : +91 - 22 - 2280 4610 or 4611
> E-Mail        : svkk at tifr.res.in
> WebPage       : http://chatura.tifr.res.in/~svk
> -----------------------------------------------

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