[CPMD-list] About QM/MM in CPMD

[Juerg Hutter]

Hi
I checked on a newer version where this error had been fixed.
The problem is that in V3.5 mm_split is defined as an integer
not as a logical.
As you are using this QM/MM code I suppose you have a
contact in the group of Prof. Roethlisberger.
They should know how to fix this bug in V3.5 .

An easy workaround is to delete the part ".and. mm_split"
This disables the option and allows to compile.
Of course this is only a valid if you don't need
this option.

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
> Thanks for help.
> But problem persists even with this recipie..any other hint please?
>
> Masroor
>
>
> Juerg Hutter wrote:
>
> >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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> >>CPMD-list at cpmd.org
> >>http://www.cpmd.org/mailman/listinfo/cpmd-list
> >>
> >>
> >>
> >
> >
> >
>
>
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