[AMBER] ظ: [Ext] Re: mdin files problem in REMD

From: CHEN Huifeng via AMBER <amber.ambermd.org>
Date: Mon, 27 Jun 2022 16:17:51 +0000

Dear Sir,

When I try to use the command-line of mpirun -np 16 pmemd.MPI -ng 4 -groupfile groupfiles -rem 1, everything is ok

However when I change to pmemd.cuda_SPFP.MPI -ng 4 -groupfile groupfiles -rem 1, it shows the error (Unit 5 Error on OPEN: mdin) again

Does it means the cuda.MPI is not installed correctly?

Regards,
Andy

-----ʼԭ-----
: David A Case <david.case.rutgers.edu>
ʱ: Monday, June 27, 2022 7:52 PM
ռ: CHEN Huifeng <huifechen4-c.my.cityu.edu.hk>; AMBER Mailing List <amber.ambermd.org>
: [Ext] Re: [AMBER] mdin files problem in REMD

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On Mon, Jun 27, 2022, CHEN Huifeng via AMBER wrote:
>
>Recently I met some problem when using REMD with Amber, I create all
>the needed files through CHARMMGUI, and can successfully running normal
>type of md, however when I change to REMD, the system showed this error
>(Unit 5 Error on OPEN: mdin)

This means that the Amber program could not find (or did not have permission to open) the mdin file itself. It never go to the point of trying to interpret its contents.

Check the command-line arguments you are using, and the files in your folder.

....dac

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Received on Thu Aug 04 2022 - 13:33:33 PDT
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