Dear all,
I am trying to run REMD in NVT with the following input file using sander.MPI:
Equilibration
&cntrl
imin=0,
irest=1, ntx=5,
nstlim=100000, dt=0.002,
ntt=3, gamma_ln=1.0,
tempi=XXXXX,
temp0=XXXXX, ig=RANDOM_NUMBER,
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
But the program is terminating with the following error:
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
If anyone knows how to solve it please reply.
Regards,
Mira Jhawar
Research Scholar
Department of Chemistry
IIT Guwahati
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Received on Mon Jun 24 2024 - 07:30:01 PDT
