[Wien] error after submitting the job

[Peter Blaha]

/usr/local/mpich2/bin/mpiexec -n $PROCS -machinefile .machines ../../WIENROOT/runsp_lapw -i 99 -cc 0.0001 -p -NI > stdout

First of all, .machines is NOT a valid mpi -machinefile !!! (different format).

The you should just put:

../../WIENROOT/runsp_lapw -i 99 -cc 0.0001 -p -NI

into your job file.
When you have configured WIEN2k correctly, it will call internally mpirun
(normally one calls mpirun and not mpiexec !)

In $WIENROOT/parallel_options
ou may want to set MPI_REMOTE to 0; and some mpirun commands require

setenv WIEN_MPIRUN "mpirun -machinefile _HOSTS_ -np _NP_  _EXEC_"

and not
setenv WIEN_MPIRUN "mpirun  -np _NP_  -machinefile _HOSTS_ _EXEC_"


Am 17.10.2011 11:39, schrieb Mayuresh Mukadam:
> Dear wien2k users,
> I am getting following error when i submit the job to parallel machine. Can anyone tell the solution for this? I am new to WIEN2k.
>
> *Error message (stdout file): *
> mpiexec_node.address: cannot connect to local mpd (/tmp/mpd2.console_mayuresh); possible causes:
>    1. no mpd is running on this host
>    2. an mpd is running but was started without a "console" (-n option)
> In case 1, you can start an mpd on this host with:
>      mpd &
> and you will be able to run jobs just on this host.
> For more details on starting mpds on a set of hosts, see
> the MPICH2 Installation Guide.
>
>
> *The job script is as follows:*
> #!/bin/bash
> PROCS=32
>
> #write .machines file
> cat $PBS_NODEFILE |cut -c1-10 >.machines_current
> echo "#" > .machines
>
> # example for an MPI parallel lapw0
> echo -n "lapw0:" >> .machines
> i=1
> while [ $i -le $PROCS ]
> do
> echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines
> ((i++))
> done
> echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines
>
> #example for k-point parallel lapw1/2
> i=1
> while [ $i -le $PROCS ]
> do
> echo -n '1:' >>.machines
> head -$i .machines_current |tail -1 >> .machines
> ((i++))
> done
> echo 'granularity:1' >>.machines
> echo 'extrafine:1' >>.machines
>
> /usr/local/mpich2/bin/mpiexec -n $PROCS -machinefile .machines ../../WIENROOT/runsp_lapw -i 99 -cc 0.0001 -p -NI > stdout
>
> Thanks in advance
> Mayuresh
>
>
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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