Hi everybody,
on running
mpirun -np sander.MPI -O -i heat.in -o heat.out -p complex.prmtop -c min.rst -r heat.rst -x heat.mdcrd -ref min.rst
I get the following error:
Fatal error in MPI_Reduce_scatter: Internal MPI error!, error stack:
MPI_Reduce_scatter(1265)......: MPI_Reduce_scatter(sbuf=0x10994f698, rbuf=0x1099e26f8, rcnts=0x104e09f58, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD) failed
MPIR_Reduce_scatter_impl(1122):
MPIR_Reduce_scatter_impl(1088):
MPIR_Reduce_scatter_intra(595):
MPIR_Localcopy(349)...........: memcpy arguments alias each other, dst=0x1099e26f8 src=0x1099e26f8 len=54936
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
My input file is:
heat 3ogn-3og
&cntrl
imin=0,irest=0,ntx=1,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0, ig=-1,
tempi=0.0, temp0=300.0,
ntr=1, restraintmask=':1-138',
restraint_wt=2.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
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Received on Sun Dec 12 2010 - 06:30:03 PST
