I have used amber20. Yes there is a groupfile generated but I used that groupfile as a script like REMD.sh
Get Outlook for Android<
https://aka.ms/AAb9ysg>
________________________________
From: Carlos Simmerling <carlos.simmerling.stonybrook.edu>
Sent: Monday, June 24, 2024 8:33:57 PM
To: MIRA JHAWAR <j.mira.iitg.ac.in>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1
You don't often get email from carlos.simmerling@stonybrook.edu. Learn why this is important<
https://aka.ms/LearnAboutSenderIdentification>
you don't say which Amber version you used, but see for example section 25.3.4 for the Amber 24 manual. A groupfile is required for REMD.
On Mon, Jun 24, 2024 at 10:58 AM MIRA JHAWAR via AMBER <amber.ambermd.org<mailto:amber.ambermd.org>> wrote:
No there was no error message in the mdout file
Get Outlook for Android<
https://aka.ms/AAb9ysg>
________________________________
From: Daniel Roe <daniel.r.roe.gmail.com<mailto:daniel.r.roe.gmail.com>>
Sent: Monday, June 24, 2024 7:33:24 PM
To: MIRA JHAWAR <j.mira.iitg.ac.in<mailto:j.mira.iitg.ac.in>>; AMBER Mailing List <amber.ambermd.org<mailto:amber.ambermd.org>>
Subject: Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1
Hi,
Were there any other error messages? Was anything written to your MDOUT file?
-Dan
On Mon, Jun 24, 2024 at 10:00 AM MIRA JHAWAR via AMBER
<amber.ambermd.org<mailto:amber.ambermd.org>> wrote:
>
> Dear all,
> I am trying to run REMD in NVT with the following input file using sander.MPI:
>
>
> Equilibration
> &cntrl
> imin=0,
> irest=1, ntx=5,
> nstlim=100000, dt=0.002,
> ntt=3, gamma_ln=1.0,
> tempi=XXXXX,
> temp0=XXXXX, ig=RANDOM_NUMBER,
> ntc=2, ntf=2, nscm=1000,
> ntb=1,
> cut=10.0, rgbmax=999.0,
> ntpr=1000, ntwx=1000, ntwr=100000,
> nmropt=1,
> numexchg=1000,
> /
> &wt TYPE='END'
> /
> DISANG=work_chir.dat
>
> But the program is terminating with 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.
>
> If anyone knows how to solve it please reply.
>
> Regards,
> Mira Jhawar
> Research Scholar
> Department of Chemistry
> IIT Guwahati
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org<mailto:AMBER.ambermd.org>
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org<mailto:
AMBER.ambermd.org>
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 24 2024 - 08:30:02 PDT
