[molpro-user] MOLPRO with HP itanium machine

S. V. K. Kumar svkk at mailhost.tifr.res.in
Mon May 30 12:02:41 BST 2005


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? 

(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?

(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.


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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