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AMBER Archive (2007)Subject: AMBER: QMMM simulations
From: Pankaj R. Daga (pdaga_at_olemiss.edu)
Hi amber community,
I am trying to run one amber QMMM simulation using sander. When I run
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mpirun -np 4 /usr/local/appl/amber9/exe/sander.MPI -O -i min.in -o
/usr/local/appl/amber9/exe/sander.MPI: symbol lookup error:
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
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The installation of amber9 was proper and According to Amber test results,
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Initial min of our structure QMMM
&cntrl
imin=1, maxcyc=500, ncyc=200,
cut=8.0, ntb=1, ntc=1, ntf=1,
ifqnt=1
/
&qmmm
qmmask=':410-412',
qmcharge=3,
spin = 2
qmtheory=1,
qmshake=1,
qm_ewald=1, qm_pme=1
/
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Please help me a way out.
Thanks and Regards
Pankaj
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