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.
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>
--
Best Regards
Elvis Martis
Mumbai.
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Received on Thu Oct 24 2019 - 22:30:02 PDT
