[molpro-user] running FCIQMC

H. Hogreve hogreve at ifisr.org
Fri Jul 21 13:46:39 CEST 2017

Dear MOLPRO experts,

unfortunately, until now all my attempts to run a 
FCIQMC job (with MOLPRO 2015.1) failed. Using the example 
displayed on page 236 of the manual

if(.not.modul_neci) then
end if
memory, 680, M
{fciqmc,iterations=16000,targetwalkers=50000,proje-changeref=10, \

the UHF part works fine, but then the error messages appear:

Fatal error in PMPI_Bcast: Invalid datatype, error stack:
PMPI_Bcast(1600): MPI_Bcast(buf=0x3dfe69e0, count=56, MPI_DATATYPE_NULL, root=0,   MPI_COMM_WORLD) failed
PMPI_Bcast(1560): Datatype for argument datatype is a null datatype

(repeated n-1 times, where n is the number of parallel processes requested).

Futhermore, when adding the option 


to the invoking command, the the error

--no-helper-server: command not found

is returned. 

Trying to look into the .xml file produces:

XML Parsing Error: unclosed token
Location: file:///home/hh/MOLPRO/InM2/nUHF.xml
Line Number 317, Column 4:

All hints and assistance to overcome these problems will be
highly appreciated.
Many thanks in advance, Hans H.

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