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

[Shenggang Li]

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 &):

 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?

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