molpro and mrcc

[Oscar N. Ventura]

Dear all,

I have found a problem running mrcc from within molpro.

I've tried to run the water example in examples/h2o_mrcc.inp. If I execute the mrcc commands alone (i.e. directly, without invoking molpro) the tasks run without a glitch.

However, if I use that file as an input for the molpro program, it actually runs and all the data that should be produced by molpro appears to be ok, but each call to mrcc produces only the initial headlines, no result is obtained.

The problem seems to be related to the creation of the scratch directory. While mrcc expects to find this file

forrtl: severe (29): file not found, unit 75, file /scr/onv/6868/molpro.NLu9m2wPMJ/mrcc_22175/KEYWD

what molpro actually creates is a scratch directory with the name

/scr/onv/6868/mrcc

where no KEYWD file is present either. 

Has anyone found and (more importantly) know how to solve a problem like this?

Thanks a lot

Oscar

[Peterson, Kirk]

Hi Oscar,

 

what version of mrcc are you using?  I believe Molpro only generates the mrcc input file although the standalone version of mrcc at one time used to create other extraneous files that would interfere with Molpro's hook.

 

-Kirk

 

From: <molpr...@googlegroups.com> on behalf of "Oscar N. Ventura" <oscar.n...@gmail.com>
Date: Wednesday, June 1, 2022 at 9:52 PM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] molpro and mrcc

 

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[tibo...@gmail.com]

Dear Oscar,

The latest patch issued to MRCC about a week ago should fix the issue. See the MRCC forum topic below:

https://www.mrcc.hu/index.php/forum/running-mrcc/287-molpro-w-mrcc-keywd-errror#1222

Using the latest MRCC release with the patches released since then, should in theory resolve this issue.

Best,

Tibor

[Oscar N. Ventura]

Hi Kirk,

Thanks for the answer. 
I am using Molpro version 2020.1 and MRCC version 2022-03-18.

I am pretty sure this is some stupid question related to permissions

or something like that. We are now compiling from the source code

instead of using the binary, but I confess it was easier to ask also the

community to see if someone had a quick tip.

Thanks for the answer!

Oscar

[Oscar N. Ventura]

Hi Tibor, thanks for the tip.

To the extent of my knowledge, I am using the latest version,

I downloaded the binaries on May 31st. We downloaded now the

source and will recompile.

Thanks for the answer.

Oscar

[Peterson, Kirk]

Thanks Tibor!

 

regards,  -Kirk

To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/3f19a349-b43c-4a2c-817c-52fb1a843342n%40googlegroups.com.

[tibo...@gmail.com]

I am not sure if you are aware of this but the big binary and source archives are never updated by the MRCC devs between major releases, as far as I can tell. All bugfixes are supplied as individual files, in a separate section of the download menu.

So if you want to have the latest version, downloading the latest release is not enough, you also need to download the files found in the patches section, and overwrite the files from the release with the patched versions.

Hope this helps you, or someone else reading this 2 years from now!

Best,

Tibor

[Oscar N. Ventura]

Hi Tibor, thanks a lot.

No, for sure I was not aware of that fact! 

That may be exactly the problem. 

We believed the latest binary was including the patches and never downloaded them.

Thank you very much!