[CPMD-list] About QM/MM in CPMD

[Juerg Hutter]

Hi

this looks ok to me. mm_split is  logical and so is
NPROC.GT.1. Maybe the Cray f90 compiler is special about
the order of statements, try

IF ( (NPROC.GT.1) .and. mm_split) then

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 26 Sep 2002, Masroor Ahmad wrote:

> Hi
> I needed your help in figuring out this problem.
> While  compiling cpmd on CRAY-T3E with -qmmm flag of Configure
> ,compilation gives error message for f90 -O 3 -c -dp ./mm_detsp.f  -o
> ./mm_detsp.o
> Data type logical is not allowed with  INTEGER for the operation "and"
> on the following line (118) of mm_detsp.f
> IF (NPROC.GT.1.and. mm_split) then
> ..............................................................
>
> Thanks in advance
> Your's truly
> Masroor Ahmad
> Universität Siegen
>
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