[molpro-user] problem in requesting multiprocessor job and intermediate file size

Andy May MayAJ1 at cardiff.ac.uk
Mon Sep 3 10:28:27 BST 2012


The error:

'unknown option -n'

comes from the main molpro.exe. The main executable should never be 
given the '-n' option. In the bin directory you should see:


The 'molpro' file is the shell script which can parse '-n' option and 
then launch molpro.exe in parallel. Can you ensure that the shell script 
is being called, not the executable? If this does not solve the problem, 
please run with '-v' option and send the terminal output.

Best wishes,


On 01/09/12 08:55, Yang Xueliang wrote:
> Hi,
> I am very new to molpro. I just have a single-node version MOLPRO 2010.1
> binary code installed in a node with 10 processor and 48GB memory. I
> always have some trouble to run parallel CCSD(T) when requesting
> multiprocessor job. The command I used is "molpro -n 8 h2o.com
> <http://h2o.com> &", but it always shows me the error message:
>   ? unknown option -n
>   ? The problem occurs in process_options_array
> I also have a trouble to do CCSD(T)/cc-pvqz energy calculations on 5
> heavy atoms and 5 hydrogen systems. Essentially, the intermediate file
> size should be around 30~60gb, but it seems that the largest
> intermediate file size is about 10GB then the program automatically quits.
> Can anyone help me to solve the problems?
> Thanks,
> Xueliang
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