Thanks Gerrit, Do you have any guess whether the problem could in in gromacs or Gaussian compilation? In the lines you sent me in your execution I see
Calling '/home/ggroenh/g09//g09 < input.com > input.log But I do not see something like this in our exectution. By the way are there somewhere instruction for g09? Or I can just apply the changes mentioned in http://wwwuser.gwdg.de/~ggroenh/roadmap.pdf ? Thanks for your help. On Thu, Feb 17, 2011 at 10:52 AM, Gerrit Groenhof <ggro...@gwdg.de> wrote: > Hi, > > 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<ggro...@gwdg.de> wrote: >>>> >>>> 2. Re: Re: gromacs QM/MM compilation with gaussian (Txema >>>> Mercero) (Txema Mercero) >>> >>> Can you send me your tpr file? >>> >>> Gerrit >>> >>> -- >>> gmx-users mailing list gmx-users@gromacs.org >>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>> Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>> Please don't post (un)subscribe requests to the list. Use the >>> www interface or send it to gmx-users-requ...@gromacs.org. >>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> > > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
