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

Yang Xueliang yangxueliang at gmail.com
Sat Sep 1 08:55:16 BST 2012


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 &", 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?

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