Hi amber community,
I am trying to run one amber QMMM simulation using sander. When I run
minimization using single processor, the job runs fine. However, when I
submit the job using multiple processors, I get the error as shown below.
***********************************
mpirun -np 4 /usr/local/appl/amber9/exe/sander.MPI -O -i min.in -o
1rtd_min1.out -p 1rtd_box.prmtop -c 1rtd_box.inpcrd -r 1rtd_min.rst7
/usr/local/appl/amber9/exe/sander.MPI: symbol lookup error:
/usr/local/appl/amber9/exe/sander.MPI: undefined symbol: ?0_memcopyA
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
****************************************
The installation of amber9 was proper and According to Amber test results,
Amber 9 is functioning properly for single and multiple cpus. Could anybody
help me to figure out, where is the problem? The input file is as shown
below.
****************************************
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
/
****************************************
Please help me a way out.
Thanks and Regards
Pankaj
===================================================================
If your ship doesn't come in, swim out to it.......Jonathan Winters
===================================================================
Pankaj R. Daga |
Department of Medicinal Chemistry | e-mail: pdaga_at_olemiss.edu
417 Faser Hall, School of Pharmacy | fax: +1-662-915-5638
University of Mississippi | phone: +1-662-915-1853
University, MS, 38677-1848 |
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Received on Wed Nov 28 2007 - 06:07:42 PST
