[CPMD-list] path integrals

[Ivaylo Ivanov]

Hello all,
I would like to find out if anyone has had trouble running path integral
calculations on the Compaq machines in Pittsburgh (either Lemieux or
TCSINI). Normal CPMD jobs seem to have no problems.Path integral jobs
die in groups.f apparently at the first call to MY_BCAST.I don't think
that the problem is with the BCAST itself since it is a very simple
wrapper for calling MPI_Bcast and it is used throughout the rest of the
code.More likely it is related to the construction of the processor
groups in pi_init.f:
      CALL MY_GROUP(NPROC,PGROUP(1),LABEL,ALLGRP)
      CALL MY_SYNC(SUPERGROUP)...etc
The code is running just fine on the IBM SP3 and T3E architectures.I
would greatly appreciate any input or suggestions that you can give me.
Thanks very much in advance.

Sincerely, Ivaylo Ivanov
-- 
Ivaylo Ivanov
Center for Molecular Modeling | University of Pennsylvania
231 S.34 Street,              | Philadelphia,PA 19104-6323
tel: (215) 573 8697           | fax: (215) 573 6233 
e-mail: iivanov at cmm.chem.upenn.edu