[molpro-user] MPPX Computations Won't Finish

Harvey Wasserman hjwasserman at lbl.gov
Fri Jul 8 16:18:29 BST 2011

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

  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?


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