[molpro-user] FCIQMC Error

Christan Stemmle christian.stemmle at fu-berlin.de
Tue Apr 3 10:37:14 CEST 2018

Hello Molpro Users,

I want to test and run some FCIQMC calculations. To get started I took the first example from the manual (http://www.molpro.net/info/current/examples/nn_fciqmc.com) and submitted a molpro calculation 
(Version 2015.1). However I keep getting the following error message:

Fatal error in PMPI_Bcast: Invalid datatype, error stack:
PMPI_Bcast(1610): MPI_Bcast(buf=0x3ca7c8c0, count=104, MPI_DATATYPE_NULL, root=0, MPI_COMM_WORLD) failed
PMPI_Bcast(1570): Datatype for argument datatype is a null datatype

I also tested the other examples, without any success.
This is very similar to a previously reported issue (http://www.molpro.net/pipermail/molpro-user/2017-July/006999.html): same error message but different numbers. However, this one did not receive any 
(public) answer.

Can anyone help me out?

best regards
Christian Stemmle

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