[gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)

[vidhya sankar]

Dear Gerrit  sir,
               Thank you for your previous reply i tried as u said with  -nt 1 option in mdrun but still i have got hte following error when i run mdrun_d
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 2
QMlevel: PM3/STO-3G
Program mdrun_d, VERSION 4.5.3
Source code file: qmmm.c, line: 697
Fatal error:
Semi-empirical QM only supported with Mopac.
 but i configured gromacs properly with mopac. how to solve the problem 
 is ther is any link that i have not made available ? i am expecting your worthfull reply thanks isn advance





--- On Sun, 5/12/10, Gerrit Groenhof <ggroenh at gwdg.de> wrote:

From: Gerrit Groenhof <ggroenh at gwdg.de>
Subject: [gmx-users] Re: MOPAC gromacs mdreun error (vidhya sankar)
To: gmx-users at gromacs.org
Date: Sunday, 5 December, 2010, 3:22 PM

> 
>   2. MOPAC gromacs mdreun error (vidhya sankar)

It seems that you are trying to run with multiple threads. Use mdrun -nt 1 to use only a single thread.

Gerrit


> Dear gmx users
>                     
> i have successfuly installed Mopac gromacs/interface. but when i run 
> the QM/MM in mdrun_d 
>  i have got hte following error 
> QM/MM calculation requested.
> QM/MM calculation requested.
> there we go!
> there we go!
> Segmentation fault (core dumped)
> i am using 6 atoms for my Qm region i am using fedora core13 OS and pentium intel i5
> what could i do to remove this error
> ?
> i am expecting your reply soon  thanks in advance
> 
> 
> 
--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/

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