Thank you for your answer, the Orca is running in parallel way and also the openmpi-1.6.5 is in the path. I am wondering if I made some mistakes in the commande lines since I am very new to the QM/MM in Amber.
My input file (amber_orca.in)
&cntrl
imin=1, maxcyc=10,
ntb=0,
cut=20.,
ifqnt=1,
/
&qmmm
qmmask='.11-21',
qmcharge=0,
spin=1,
qm_theory='EXTERN',
/
&orc
method='blyp',
basis='svp',
num_threads=2,
/
mpirun -np 3 sander.MPI -O -i amber_orca.in -o amber_orca.out -c his.crd -p his.top -r amber_orca.rst& (the np=3 is the maximum cpu that I can use, since my test system has only 3 residues)
and it returns error messages like:
HYDU_create_process (./utils/launch/launch.c:36): dup2 error (Bad file descriptor)
launch_procs (./pm/pmiserv/pmip_cb.c:751): create process returned error
......
.......
----- Mail original -----
De: "David A Case" <case.biomaps.rutgers.edu>
À: "AMBER Mailing List" <amber.ambermd.org>
Envoyé: Mardi 9 Septembre 2014 14:14:18
Objet: Re: [AMBER] Amber/ Orca problem!amber_orca QM/MM test
On Tue, Sep 09, 2014, Aixiao Li wrote:
>
> We have the Amber14 installed that fixes problems with QM/MM
> calculations with Orca, however I was not able to get it run Orca in
> parallel, when I set the num_threads larger than 1, Orca doesn't work.
> Could someone give me some advice?
Make sure that "pure" orca is working in parallel on your machine. In
particular, the correct "mpirun" (probably from openmpi-1.6.5) needs to be in
your path, and all the correct libraries in your LD_LIBRARY_PATH.
Be sure to look in the orca output files for error messages.
a
...dac
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Received on Tue Sep 09 2014 - 05:30:02 PDT
