On Fri, May 28, 2010 at 10:11 AM, Sangita Kachhap <sangita.imtech.res.in>wrote:
>
> Hello all
>
> I am compiling amber10 in linux, I have compiled it successfully in serial
> but
> when i run the qmmm test I got folowing error:
>
> cd qmmm2/2pk4 && ./Run.2pk4_stan
> Segmentation fault
> ./Run.2pk4_stan: Program error
> make: *** [test.sander.DIVCON] Error 1
>
You have installed sander.DIVCON? This is not a very widely tested
executable I don't believe. QM/MM simulations in amber typically use sqm as
their QM engine. If you plan to use sander.DIVCON, then you'll have to look
into this issue. Otherwise, you can safely ignore it.
>
> After that I compiled it successfully in parallel, when again I run qmmm
> test I
> got following error:
>
> cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM_MD
> diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out
> PASSED
> ==============================================================
> make[1]: Leaving directory `/home/sangita/amber10/test'
> export TESTsander=/home/sangita/amber10/exe/sander.MPI; make
> test.sander.DFTB
> make[1]: Entering directory `/home/sangita/amber10/test'
> cd qmmm_DFTB/crambin_DFTB && ./Run.crambin
> DFTB SLKO files not found - Skipping Test...
>
> cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start
> DFTB SLKO files not found - Skipping Test...
>
This tells you that DFTB will not work because you need to download the SLKO
files (list of integrals I believe). If you don't plan on using DFTB, you
can safely ignore this. Otherwise, you should download the SLKO files (this
is detailed in the AmberTools manual) and put them in the proper place.
Good luck!
Jason
>
>
> I want to know that, will I face the problem in future?
> If there will be problem then how I can resolve it?
>
> Thanks for any suggestion.
>
> With regard
> Sangita Kachhap
> JRF
> BIC,IMTECH
> CHANDIGARH
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri May 28 2010 - 08:00:04 PDT
