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

[Reuti]

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
>