As the message at the end of the output states, there is an error in
reading the namelist. If you check each variable name carefully you will
find that restraintmask is the proper name. These are listed in the manual.
On Fri, Jun 27, 2025, 7:43 AM Priyasha Majee <22d0186.iitb.ac.in> wrote:
> Here are my input files and output file for reference. kindly help me out
> with this.
>
> Thank You
>
> Regards,
>
> Priyasha
>
>
> On 2025-06-27 16:56, Carlos Simmerling wrote:
>
> Reply to the amber list, not me.
> Make sure you look at the output files. Otherwise nobody will have any
> idea.
>
> On Fri, Jun 27, 2025, 7:08 AM Priyasha Majee <22d0186.iitb.ac.in> wrote:
>
> Thank you for the response.
>
> Tried without MPI. its still showing the same error. Should I send you my
> heating input?
>
> Thank you in advance.
>
> Priyasha
>
>
> On 2025-06-27 15:43, Carlos Simmerling wrote:
>
> Try without mpi. Also look in the mdout file.
>
> On Fri, Jun 27, 2025, 5:30 AM Priyasha Majee via AMBER <amber.ambermd.org>
> wrote:
>
>
>
> Dear All,
>
> I am trying to run MD equilibration on sander.MPI but every time it's
> throwing the following error
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
>
> I checked my input file, command, and directories.
> Can someone help with this problem?
> Thanks in advance
> Priyasha
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> http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Fri Jun 27 2025 - 05:30:02 PDT
