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
