Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1

From: MIRA JHAWAR via AMBER <amber.ambermd.org>
Date: Mon, 24 Jun 2024 14:19:24 +0000

This is the actual input file:
Equilibration
 &cntrl
   imin=0,
   irest=1, ntx=5,
   nstlim=100000, dt=0.002,
   ntt=3, gamma_ln=1.0,
   tempi=310.00,
   temp0=310.00, ig=12326,
   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

Regards,
Mira Jhawar
Research Scholar
Roll no-206122118
Department of Chemistry

________________________________
From: MIRA JHAWAR via AMBER <amber.ambermd.org>
Sent: Monday, June 24, 2024 7:47 PM
To: Timothy Giese <giese025.rutgers.edu>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1

There is no error in the output file and it got terminated. Temp0 and ig both have some integer value

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________________________________
From: Timothy Giese <giese025.rutgers.edu>
Sent: Monday, June 24, 2024 7:36:04 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

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Did sander produce an output file? Is there an error message in the output file? Did you replace XXXXX with floats? Did you replace RANDOM_NUMBER with an integer? Did you launch sander.MPI with a groupfile? It could be any number of things. Unfortunately, we'll likely be unable to offer any suggestions without more complete information.
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Received on Mon Jun 24 2024 - 07:30:02 PDT
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