Error with 'csg_call' during force matching

[Souvik Chakraborty]

Dear users,

I have found the errors (snaps are attached herewith) while performing  'csg_call' to generate table_*.xvg files.  I can see input_*.pot files have been generated fine. 

The errors appeared during this command:

csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg

Looking for any help.

Thanks in advance!

Regards,

Souvik 

[Christoph Junghans]

On Wed, Jul 3, 2019 at 1:17 AM Souvik Chakraborty <souv...@gmail.com> wrote:
>
> Dear users,
>
> I have found the errors (snaps are attached herewith) while performing 'csg_call' to generate table_*.xvg files. I can see input_*.pot files have been generated fine.
>
>
> The errors appeared during this command:
>
> csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
>

Have look at the end of the inverse.log file, from the screenshot it
seems your xml files misses the cg.inverse.program option and the
cg.program block option, see:
https://github.com/votca/csg-tutorials/blob/master/spce/force_matching/fmatch.xml#L29

Christoph

>
> Looking for any help.
>
> Thanks in advance!
>
> Regards,
>
> Souvik
>
>

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--
Christoph Junghans
Web: http://www.compphys.de

[Souvik Chakraborty]

Dear Christoph,

I am attaching here the fmatch.xml file that I borrowed from the force-matching directory of Hexane tutorial example to use for my system.

I also attach the run script.

Please help me to identify the mistake. I will amend accordingly.

Thanks.

-Souvik

[Christoph Junghans]

On Fri, Jul 5, 2019 at 12:59 AM Souvik Chakraborty <souv...@gmail.com> wrote:
>
> Dear Christoph,
>
> I am attaching here the fmatch.xml file that I borrowed from the force-matching directory of Hexane tutorial example to use for my system.
>
> I also attach the run script.
>
> Please help me to identify the mistake. I will amend accordingly.

Looks good to me! Is the error still the same?

Try to add <program>gromacs</program> inside the <inverse> block at the end of your xml file. It shouldn't be necessary, but it also doesn't hurt.

Christoph

>
> Thanks.
>
> -Souvik
> 
>
> On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:
>>
>> Dear users,
>>
>> I have found the errors (snaps are attached herewith) while performing  'csg_call' to generate table_*.xvg files.  I can see input_*.pot files have been generated fine.
>>
>>
>> The errors appeared during this command:
>>
>> csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
>>
>>
>> Looking for any help.
>>
>> Thanks in advance!
>>
>> Regards,
>>
>> Souvik
>>
>>

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[Souvik Chakraborty]

Dear Christoph,

The error is the same. I am attaching here the input_A-A.pot.

-Souvik

 

On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:

[Christoph Junghans]

On Sun, Jul 7, 2019 at 11:59 PM Souvik Chakraborty <souv...@gmail.com> wrote:
>
> Dear Christoph,
>
> The error is the same. I am attaching here the input_A-A.pot.

I ran:
$ csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml

convert_potential gromacs --clean input_A-A.pot table_A_A.xvg

and that worked perfectly fine for me.

What version of votca are you using? (see "csg_call --version")

Christoph

>
> -Souvik
>
>
>
> On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:
>>
>> Dear users,
>>
>> I have found the errors (snaps are attached herewith) while performing 'csg_call' to generate table_*.xvg files. I can see input_*.pot files have been generated fine.
>>
>>
>> The errors appeared during this command:
>>
>> csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
>>
>>
>> Looking for any help.
>>
>> Thanks in advance!
>>
>> Regards,
>>
>> Souvik
>>
>>

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> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
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[Souvik Chakraborty]

Dear Christoph,

It is showing 'version 1.5 gitid: 9e5cd1a (dirty)'.

Regards,

Souvik

On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:

[Christoph Junghans]

On Tue, Jul 9, 2019 at 8:24 PM Souvik Chakraborty <souv...@gmail.com> wrote:
>
> Dear Christoph,
>
> It is showing 'version 1.5 gitid: 9e5cd1a (dirty)'.

9e5cd1a is from April 29 2019, so relatively new, and it works fine for me.
However, the "(dirty)" means there were modification to code, so that
could be the issue.

Secondly, can you try to run "csg_property --help" and post the output.

Lastly as I suggested before, try to make the following change to your
fmatch.xml file:
--- fmatch.xml.orig 2019-07-10 07:16:02.360993637 -0600
+++ fmatch.xml 2019-07-10 07:16:43.251644478 -0600
@@ -71,6 +71,7 @@

<!-- settings for gromacs .xvg table -->
<inverse>
+ <program>gromacs</program>
<gromacs>
<table_bins>0.001</table_bins>
<pot_max>1000000</pot_max>

Christoph

>
> Regards,
>
> Souvik
>
>
> On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:
>>
>> Dear users,
>>
>> I have found the errors (snaps are attached herewith) while performing 'csg_call' to generate table_*.xvg files. I can see input_*.pot files have been generated fine.
>>
>>
>> The errors appeared during this command:
>>
>> csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
>>
>>
>> Looking for any help.
>>
>> Thanks in advance!
>>
>> Regards,
>>
>> Souvik
>>
>>

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[Souvik Chakraborty]

Dear Christoph,

Sorry for the belated response. I was caught up with other stuffs for few weeks.

I re-installed VOTCA and that csg_call error is now gone. Now, I am heading for the next step toward IBI.

Thanks for your help so far.

Regards,

Souvik

On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote: