[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
skipped
end if
memory, 680, M
geom={n}
basis=vdz
{uhf;wf,7,8,3}
{fciqmc,iterations=16000,targetwalkers=50000,proje-changeref=10, \
writepopsfile=0,interval=10,memoryfacwalkers=2.0,memoryfacspawned=0.7;core}
{fci;core}
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
--no-helper-server
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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