You tell pmemd to use "groupfiles" . What does that file include?
What information surrounds the error message? Please give the full
surrounding context, and explain where this error message shows up.
Also always copy and paste, don't retype any of the information.
On Mon, Jun 27, 2022, 12:18 PM CHEN Huifeng via AMBER <amber.ambermd.org>
wrote:
> 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
>
> -----邮件原件-----
> 发件人: David A Case <david.case.rutgers.edu>
> 发送时间: Monday, June 27, 2022 7:52 PM
> 收件人: CHEN Huifeng <huifechen4-c.my.cityu.edu.hk>; AMBER Mailing List <
> amber.ambermd.org>
> 主题: [Ext] Re: [AMBER] mdin files problem in REMD
>
> This email originated from outside of City University of Hong Kong. Do not
> respond, click links, or open attachments unless you recognize the sender
> and know that the content is safe.
>
>
> 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 - 13:33:35 PDT
