Pablo's latest files

[Peter Murray-Rust]

Pablo - one of your files is 80M What it is? My system runs out of memory


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Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069

[Weerapong Phadungsukanan]

Default java heap size is 64MB. You will need to increase this value by running java with this argument

java -Xms<initial heap size> -Xmx<maximum heap size>



Example :

java -Xms32m -Xmx128m ....

Weerapong

[Peter Murray-Rust]

On Tue, Oct 19, 2010 at 9:54 AM, Weerapong Phadungsukanan <wp...@cam.ac.uk> wrote:

Default java heap size is 64MB. You will need to increase this value by running java with this argument

java -Xms<initial heap size> -Xmx<maximum heap size>

It's run under maven
mvn -Dexec.java ...

any idea how to set the memory?

P.
 

Example :

java -Xms32m -Xmx128m ....

Weerapong

On Tue, Oct 19, 2010 at 9:37 AM, Peter Murray-Rust <pm...@cam.ac.uk> wrote:

Pablo - one of your files is 80M What it is? My system runs out of memory


--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069

[Weerapong Phadungsukanan]

Shoul be

mvn -Dexec.args=-Xmx256m

[Pablo Echenique]

It seems like a reaction coordinate scan using some Berny method, but I am not sure.

I think it should be dealt with in the same way as a geometry optimization: just a sequence of QC calculations in different conformations.

  P.