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

[Nick Wilson]

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
>