rmc6f input configuration error

[Andrew]

I've been trying to use the new rmc6f input format, but every time I try to run it I get an error. Here is the abridged output: 

No XML/CML output requested

Info> Read history file if present

 Reading configuration file sf6_190k.rmc6f

Info> ntypes,ni: 54

           2          12...

Info> Elements in configuration:

S 

F ...

Info> ntypes,ni: 54 2

2 12

12 2...

Info> Number of atom types = 54

Info> Number of partials = 1485

At line 443 of file ../main/rmcprofile.f90

Fortran runtime error: Bad real number in item 4 of list input

For now I'm using the example SF6 data and I'm running RMCPrpfile on a Snow Leopard mac. Is anyone else having this problem? Thanks in advance for helping me out!

Andrew

[Chris Kerr]

After checking my version of the code, line 443 of rmcprofile.f90 is reading in the MINIMUM_DISTANCES values. For SF6 there should only be three MINIMUM_DISTANCES (F-F, F-S and S-S) so the fact it tries to read item 4 suggests it thinks there are more than two atom types for some reason. The output you show says there are 54 atom types - something is obviously wrong here.

 

Could you send your .dat file? Better to post it to the group rather than just me.

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[matt....@stfc.ac.uk]

Dear Chris and Andrew,

Unfortunately due to Apple changing the libraries with each version of their operating system I am having trouble to keep the mac version up to date, so it is lag gin behind a bit. I have posted a new version with a new tutorial for windows and have the files for linux. I will try to sort out the files for mac and post them early next week.

In the meantime Andrew please can you email the files you have zipped up to me (not the list) so I can have a look to see if it is something else.

Best wishes,
Matt

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