[molpro-user] How to run molpro in parallel?

[Shenggang Li]

I checked the variable.registry file and it's there.  I don't think
the problem is the registry file.  When I tried to run the installed
program with the following command,

molpro -o h2o.out -W /scratch1/sli -d /scratch1/sli -I /scratch1/sli
-n 1  --mpirun-machinefile /home/sli/hostfile h2o.in &

it complained "!LICENCE! Password missing on licence token".  I think
some settings were lost during the execution.  I tried to put "-f" in
the scripts, but didn't help.

Thanks a lot!

On 3/20/06, Nick Wilson <WilsonNT at cardiff.ac.uk> wrote:
>
> The registry files are molpro files which contain settings for the
> program. They are found in the lib/ directory of the source code and are
> installed into the directory specified by the -L flag in the installed
> molpro script or the molpro.rc file.
>
> Best wishes,
> Nick Wilson
>
> Shenggang Li wrote:
> > I tried to run in serial, 2 processors on a single node, or 2
> > processors on two nodes, but it ended with the same error message.
> > The hostname shouldn't be a problem, as I have sucessfully run NWChem,
> > as well as molpro build without infiniband support.  What is the
> > registry file anyway?  Thanks for your help!
> >
> > On 3/17/06, Reuti <reuti at staff.uni-marburg.de> wrote:
> >> Quoting Shenggang Li <shenggangli at gmail.com>:
> >>
> >>> Thanks a lot!  That seems to work.  However, I got the following error
> >>> message, when I tried to tune the package (bin/molpro -n 1
> >>> --mpirun-machinefile /home/sli/hostfile tuning.com &):
> >>>
> >> Did you tried with 2 or more CPUs/nodes in parallel?
> >>
> >>> MPP nodes  nproc
> >>> compute-1-1.loca    1
> >>> ga_uses_ma=true, calling ma_init with heap size          10000
> >>> determined by size of -G / nprocs
> >>>
> >>> Primary working directories:    /home/sli/scratch/molpro
> >>> Secondary working directories:  /home/sli/scratch/molpro
> >>>
> >>> blaslib=default
> >>>
> >>> MPP tuning parameters: Latency=  1000 Microseconds,   Broadcast
> >>> speed=   20 MB/sec
> >>> default implementation of scratch files=df
> >>>
> >>> ? Error
> >>> ? Failure to open registry file variable.registry
> >>> ? The problem occurs in open_registry_file
> >>>
> >>> ERROR EXIT
> >>> CURRENT STACK:      MAIN
> >>> ? Error
> >>> ? Variable STATUS not registered
> >>> ? The problem occurs in setvar
> >>>
> >>> ERROR EXIT
> >>> CURRENT STACK:      MAIN
> >>>
> >>> RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
> >>>
> >>> EMERGENCY STOP
> >>>
> >>> GA ERROR termxy
> >>>
> >>> GA ERROR ^!~V*^@^@^@
> >>> 0:0:termxy:: 0
> >>>
> >>> Does this mean my compiled binaries are bad?  What is the
> >>> variable.registry file and where should it be?  The hostname is
> >>> compute-1-1.local and it was printed out as compute-1-1.loca.  Is the
> >>> hostname too long?
> >> Interesting - counts just 16. This would be a limitation of GA. I'm not sure,
> >> whether it would help to put only the short alias name in the hostfile and
> >> additionally in /etc/hosts. Might give problems, as AFAIK Rocks gives also the
> >> domainname in the hostname command.
> >>
> >> -- Reuti
> >>
> >>> Regards,
> >>>
> >>> On 3/17/06, Reuti <reuti at staff.uni-marburg.de> wrote:
> >>>> Quoting Shenggang Li <shenggangli at gmail.com>:
> >>>>
> >>>>> Thanks for your reply.  It won't work though.  mpirun_ssh requires
> >>>>> -hostfile <hostfile> option, which cannot be replaced by the
> >>>>> -machinefile <machinefile> optioin.  Do we have to modify the code to
> >>>>> change the molpro file?
> >>>> You could of course change the name in the Molpro source, but I'd go
> >>>> for a small
> >>>> wrapper around mpirun_ssh to change the optionname, something like:
> >>>>
> >>>> #!/bin/sh
> >>>> exec mpirun_ssh.orig "${@/machinefile/hostfile}"
> >>>>
> >>>> -- Reuti
> >>>>
> >>>>> On 3/16/06, Reuti <reuti at staff.uni-marburg.de> wrote:
> >>>>>> Hi,
> >>>>>>
> >>>>>> you can give to the molpro command:
> >>>>>>
> >>>>>> molprop -n <slots> --mpirun-machinefile <machinefile> < <infile>
> >>>>> <outfile>
> >>>>>> which should provide the usual argument to the mpirun command when it's
> >>>>>> called.
> >>>>>>
> >>>>>> HTH - Reuti
> >>>>>>
> >>>>>>
> >>>>>> Quoting Shenggang Li <shenggangli at gmail.com>:
> >>>>>>
> >>>>>>> Dear molpro users,
> >>>>>>>
> >>>>>>> I have managed to build MOLPRO 2002.6 on a Xeon em64t machine with
> >>>>>>> Infiniband support.  However, I can't run it.  The problem is due to
> >>>>>>> its parallel wrapper, mpirun_ssh, which takes the following command
> >>>>>>> line arguments:
> >>>>>>>
> >>>>>>> mpirun_ssh ... -np <n> -hostfile <hostfile> <executable> <arguments>
> >>>>>>>
> >>>>>>> However, the molpro script doesn't provide the "-hostfile <hostfile>"
> >>>>>>> part and the execution failed.  I tried to capture the command
> >>>>>>> arguments passed to mpirun_ssh by replacing it with a script to echo
> >>>>>>> the arguments and I got
> >>>>>>> -np <n> <molpro_executable>.
> >>>>>>> Then I use the following script to pass the arguments to mpirun_ssh:
> >>>>>>> <mpirun_ssh> -np $2 -hostfile <hostfile> <molpro_executable>
> >>>>>>> but it still failed to run.
> >>>>>>>
> >>>>>>> Can anyone tell me how to properly launch the molpro executable in
> >>>>>>> this case?  Is it possible to use the molpro script?
> >>>>>>>
> >>>>>>>
> >>> --
> >>> Shenggang Li
> >>> Shelby Hall L103A
> >>> Department of Chemistry
> >>> University of Alabama
> >>> Tuscaloosa, AL 35487-0336
> >>> Office: 205-348-4906
> >>>
> >>
> >>
> >>
> >
> >
> > --
> > Shenggang Li
> > Shelby Hall L103A
> > Department of Chemistry
> > University of Alabama
> > Tuscaloosa, AL 35487-0336
> > Office: 205-348-4906
> >
>


--
Shenggang Li
Shelby Hall L103A
Department of Chemistry
University of Alabama
Tuscaloosa, AL 35487-0336
Office: 205-348-4906