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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Received on Thu Oct 24 2019 - 21:30:02 PDT
