Tutorial-l Mailing List

From: Fotis Baltoumas (fbaltoumas_at_biol.uoa.gr)
Date: Wed Jun 13 2018 - 05:09:35 CDT

Hello,

I think the error is pretty much self-explanatory.  The QM/MM interface
is not compatible with CUDA yet, therefore the CUDA-enabled version of
NAMD will not run.

The matter can be easily resolved; simply compile a second NAMD version
without CUDA support (i.e. using only CPUs) and use that. Or download
one of the precompiled distributions if you're in a hurry.

Just a note, the version you say you have is not 2.12, it's a nightly
build with newer features, that will eventually become version 2.13.  So
I would advise you to consult the nightly build's user guide for more
information (http://www.ks.uiuc.edu/Research/namd/cvs/ug/ ).  Although,
from a quick glance, I see that they still haven't included the QM/MM
code in the guide yet.

Fotis

On 13-Jun-18 12:42, Dudas, Balint wrote:
>
> Dear All,
>
>
> I'm trying to go through the 'NAMD-QM/MM' tutorial and have already
> got to the point where I prepared (with the help of QwikMD) the inputs
> for the QMMM-Min simulation. Once I load it into QwikMD and launch the
> 'Start Minimization' simulation (and select the number of CPUs to use
> and set up the namd2 executable path - which worked perfectly without
> the QMMM before) it returns with a FATAL ERROR message. In the .log
> file everything works until the point where QMMM is needed. There I
> get the message:
>
>
> "FATAL ERROR: QM forces are not compatible with CUDA at this time".
>
>
> I'm using a version of NAMD:
> NAMD_Git-2018-06-13_Linux-x86_64-multicore-CUDA (2.12). MOPAC has been
> installed and CUDA-5.5 has been set up for. The same error message
> occurs when using ORCA instead of MOPAC so I guess it is independent
> of the QM software applied.
>
>
> Could anyone help what the problem might be?
> 

-- 
Fotis A. Baltoumas, Bsc, Msc
Phd Candidate, Bioinformatics Postgraduate Programme
Section of Cell Biology and Biophysics
Department of Biology
National & Kapodistrian University of Athens
Panepistimiopolis, Athens 157 01, GREECE
    --------------------------------------
email : fbaltoumas_at_biol.uoa.gr
http://biophysics.biol.uoa.gr
http://bioinformatics.biol.uoa.gr
Tel.: +30 2107274876
Mob.: +30 6979258570
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