[molpro-user] MPPX Computations Won't Finish

Andy May MayAJ1 at cardiff.ac.uk
Mon Jul 11 13:16:25 BST 2011


I don't see this problem, but I suspect it depends upon MPI flavour, 
compilers etc., so could you send the details of the build, specifically:

- is this with or without GA? If using GA, can you send the details of 
how you built GA.
- what flavour and version of MPI library are you using?
- Can you give details of how you configured Molpro and send the CONFIG 
file and a full failing output file.

Best wishes,


On 08/07/11 16:18, Harvey Wasserman wrote:
> Synopsis: MPPX-compiled executable never finishes when run with more
> than one processor.
> I recently installed the MPPX-compiled binary from source code on a
> Nehalem Linux IB cluster on which
> the MPP version has been running happily for some time.  I observed the
> following, using the simple
> h2.com sample input file:
> 1. Run molpro -n 1 h2.com: works
> 2. Run molpro -n 8 h2.com: works (other values of n work, too)
> 3. Run molprox -n 1 h2.com: works.  This is the MPPX version.
> 4. Run molprox -n #, where # is any value greater than 1, and what
> happens is that the computation
> finishes but never returns from the program.  In other words, it hangs
> indefinitely after printing the final
> result.  I ran it with -v (verbose), and the last command executed is
> the mpirun command and the last info
> in the output file is
>           HF-SCF
>        -1.12870009
>    **********************************************************************************************************************************
>    Variable memory released
>    Fortran compiler diagnostic
>    ***************************
>    integer size                  8
>    double precision size         8
>    real size                     8
>    logical size                  8
>    diagnostic completed successfully
> but mpirun never returns, never comes back to the shell.  Is this known?
> Thanks.
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list