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

[Reuti]

Quoting Shenggang Li <shenggangli at gmail.com>:

> 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!

Google told me, that the registry is an Infiniband thing. So I'd 
suggest to ask
on any Infiniband list or vendor.

-- Reuti

>
> 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
>