yes... all the files are in the working directory.
On Fri, Oct 25, 2019 at 10:39 AM Elvis Martis <elvis_bcp.elvismartis.in>
wrote:
> Are you sure these files are present in your working directory??
>
> On Friday, October 25, 2019, Rinsha Chk <rinshachk.gmail.com> wrote:
>
> > Dear AMBER users,
> > I am trying to perform Replica Exchange MD (REMD) simulation, with 8
> > replicas and the input file used to generate the eight remd-input files
> is
> > given below:
> >
> > remd
> > &cntrl
> > irest=0, ntx=1,
> > nstlim=500, dt=0.002,
> > irest=0, ntt=1, tautp=0.1,
> > temp0=XXXXX, ig=RANDOM_NUMBER,
> > ntc=2, ntf=2, nscm=1000,
> > ntb=2, igb=5,
> > cut=999.0, rgbmax=999.0,
> > ntr=1,restraint_wt=0.5,restraintmask='(:1-412 & .CA)',
> > ntpr=100, ntwx=1000, ntwr=100000,
> > nmropt=1,
> > numexchg=1000,
> > /
> > &wt TYPE='END'
> > /
> > DISANG=tea-c_chir.dat
> >
> > I didn't perform minimization and equilibrations, since, the starting
> > geometry is taken from the classical MD production simulation
> trajectories
> > that I already have.
> >
> > when i used the command,
> > "/export/apps/intel19/compilers_and_libraries_2019.
> > 3.199/linux/mpi/intel64/bin/mpirun
> > -np 8 -hostfile $PBS_NODEFILE
> > /export/apps/Amber18/amber18/bin/pmemd.cuda.MPI -ng 8 -groupfile
> > remd.groupfile"
> > to run the simulation, i encountered with the following error:
> >
> >
> > Unit 5 Error on OPEN: remd-004.in
> >
> >
> >
> >
> > Unit 5 Error on OPEN: remd-002.in
> >
> >
> >
> > Abort(1) on node 1 (rank 1 in comm 0): application called
> > MPI_Abort(MPI_COMM_WORLD, 1) - process 1
> >
> > When I tried the same with pmemd.MPI the error is "Abort(1) on node 1
> (rank
> > 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process
> 1"
> >
> > How can I solve this error? Am I supposed to modify my input files?
> >
> >
> > Thanks in advance.
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> Best Regards
> Elvis Martis
> Mumbai.
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Rinsha. C H
Research Scholar
Theoretical and Computational Chemistry Lab
Department of Chemistry
NIT Calicut
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Received on Thu Oct 24 2019 - 22:30:02 PDT
