Thank you for your response.
Respectfully,
Ana DREAB
-----Original Message-----
From: Goetz, Andreas <agoetz.sdsc.edu>
Sent: Sunday, October 7, 2018 2:01 AM
To: AMBER Mailing List <amber.ambermd.org>
Cc: david.case.rutgers.edu
Subject: Re: [AMBER] FW: Problem running the adqmmm test, one mdcrd file only
Dear Ana,
This is expected behavior. There is only 1 set of coordinates, which are written by the master process (001). The mdout files however contain different information because each replica handles a different QM/MM partitioning.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: https://na01.safelinks.protection.outlook.com/?url=www.awgoetz.de&data=02%7C01%7Cadreab%40odu.edu%7C45b1782895234d52d29708d62c1a61e4%7C48bf86e811a24b8a8cb368d8be2227f3%7C0%7C0%7C636744889177188304&sdata=20QkH7vuwWFH7DunAt4pYPswo3kox1k4ONHONtwzixM%3D&reserved=0
> On Oct 7, 2018, at 5:46 AM, Dreab, Ana <adreab.odu.edu> wrote:
>
> Hello,
>
> I am in $AMBERHOME/test/qmmm2/adqmmm_na+28water
> I have commented out that line before sending out my first email. I have tried to modified the script and tried it on different systems. Every single time, I see all 4 mdout and mdinfo files and only adqmmm-6-4.mdcrd.001 and adqmmm-6-4.restrst.001.
>
> Respectfully,
> Ana DREAB
>
> -----Original Message-----
> From: David A Case <david.case.rutgers.edu>
> Sent: Thursday, October 4, 2018 11:21 AM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] FW: Problem running the adqmmm test, one mdcrd
> file only
>
> On Thu, Oct 04, 2018, Dreab, Ana wrote:
>>
>> I'm trying to run the test for the adqmmm provided in
>> $AMBERHOME/test/... and even if it is specified in the groupfille to
>> generate all 4 mdcrd and restrt files (see below) I only get one of
>> each: adqmmm-6-4.mdcrd.001 and adqmmm-6-4.mdcrd.001, but all 4 mdout
>> and mdinfo files.
>
> I'm assuming you are in $AMBERHOME/test/qmmm2/adqmmm_h2o-box; if not adjust the following as needed:
>
> The Run.adqmmm script cleans up after itself, removing a number of files; see line 105 of that script. Comment that line out if you want to see all of the files.
>
> ....dac
>
>
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Received on Sun Oct 07 2018 - 14:30:02 PDT
