[molpro-user] MOLPRO GPU Support.

[Andy May]

Jyh-Shyong,

You need to specify -cuda option for configure.

Also, most of the other options you specify are the default. I would
suggest to use simply:

./configure -cuda -gfortran -gcc

and even -gfortran and -gcc are only really needed if you actually have
other Fortran or C compilers installed on the system.

Best wishes,

Andy


On 05/03/11 10:16, Jyh-Shyong wrote:
> Hi,
> 
> I installed Molpro 2010.1 on our GPU-enabled cluster, for serial 
> version, I used command:
> 
> ./configure  -gfortran -gcc -i8 -nvcc -x86_64
> 
> to generate file CONFIG, the compilation completed without error. 
> However, when I ran the test case
> in directory testjobs (in this case, glypep1_vdz_gpu.test)
> 
> ...
>   Checking input...
>   Passed
> 1
> 
> 
>                                           ***  PROGRAM SYSTEM MOLPRO  ***
>                           Copyright, University College Cardiff 
> Consultants Limited, 2008
> 
>                                      Version 2010.1 linked 5 Mar 2011 
> 11:44:23
> 
> 
>   **********************************************************************************************************************************
>   LABEL *   glypep1
>   Linux-2.6.31.14-0.6-desktop/gc3(x86_64) 64 bit serial 
> version                           DATE: 05-Mar-11          TIME: 17:56:04
>   **********************************************************************************************************************************
> 
>   Patch level:      19
>   **********************************************************************************************************************************
> 
>   *** No errors in glypep1_vdz_gpu.test. (skipped)
>   **********************************************************************************************************************************
> 
> Am I missing something?  No other output was generated.
> 
> The OS is OpenSuSE 11.2, CUDA version is 3.2, the computing node has 4 
> C1070 cards.
> I also built the parallel version with GPU-enabled with command:
> 
> ./configure -gfortran -gcc -i8 -nvcc -mpp -mppbase /opt/ga501
> 
> and I have not test it yet.  Thanks for any suggestion and advice.
> 
> Jyh-Shyong Ho, Ph.D.
> Research Scientist
> National Center for High Performance Computing
> Hsinchu, Taiwan, ROC
> 
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