[CPMD-list] About QM/MM in CPMD

[Masroor Ahmad]

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
>>    
>>
>>
>
>  
>