Dear Amber users:
I am trying to use QM/MM in AMBER11, it stopped in the minimization
step. My min.in file are as following:
initial minimization for QM/MM
&cntrl
imin=1,
maxcyc=5000,
ncyc=2500,
ntb=1,
cut=8.0,
ntc=2,
ntf=2,
ifqnt=1
/
&qmmm
iqmatoms='.6068-6075,6098-6105,8252-8261,11263-11268,13185-13187,13190-13191,13195-13197,13201-13202,13204-13225,13237-13242',
qmcharge=-1,
qmtheory=1,
qmshake=1,
qm_ewald=1, qm_pme=1
/
And I got the following error messages:
librdmacm: assuming: 4
libibverbs: Fatal: couldn't read uverbs ABI version.
[[3377,1],4]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: cu18
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.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 19628 on
node cu18 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
How can I solve the problem? Thank you!
--
*Ying-Lu Cui*
State Key Laboratory of Theoretical and Computational Chemistry,
Institute of Theoretical Chemistry,
Jilin University,
Changchun 130023,
P. R. China
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Received on Thu Sep 26 2013 - 19:30:02 PDT
