[gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

Gerrit Groenhof ggroenh at gwdg.de
Thu Feb 17 10:52:14 CET 2011


With gmx 5.5.3 your input works here. Still it crashes in g09, but that 
is because you have a multiplicity of 1 with 181 electrons.

QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 24
QMlevel: RHF/6-31G

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
/home/ggroenh/g09/gaussian initialised...

Steepest Descents:
    Tolerance (Fmax)   =  1.00000e+02
    Number of steps    =         1000
Calling '/home/ggroenh/g09//g09 < input.com > input.log'

Program mdrun, VERSION 4.5.3
Source code file: qm_gaussian.c, line: 913

Fatal error:
Call to '/home/ggroenh/g09//g09 < input.com > input.log' failed

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"I Used To Care, But Things Have Changed" (Bob Dylan)

On 02/17/2011 10:39 AM, Txema Mercero wrote:
> Here it goes.
> On Thu, Feb 17, 2011 at 9:49 AM, Gerrit Groenhof<ggroenh at gwdg.de>  wrote:
>>>    2. Re: Re: gromacs QM/MM compilation with gaussian (Txema
>>>       Mercero) (Txema Mercero)
>> Can you send me your tpr file?
>> Gerrit
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