It sounds like Amber did not generate a valid Gaussian input file. If this is at the beginning of your ‘gau_job.inp’ file:
> %chk=gau_job.chk
> %NProcShared=16
> %mem=6GB
> #P BLYP/STO-3G SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
Then Link 0 and route look good. Please inspect the remainder of the file. It should be followed by
- 1 empty line
- 1 comment line
- 1 empty line
- charge, spin multiplicity,
- Cartesian coordinates
- 1 empty line
- coordinates and charge of MM atoms within cutoff (if electrostatic embedding is used)
- 1 empty line
- coordinates of MM atoms within cutoff
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Mar 9, 2020, at 2:55 AM, 辛志宏 <xzhfood.njau.edu.cn> wrote:
>
>
> Thank you.
> I have launched QM/MM calculation after modifying template and tpl files, but a new error occurs, I try several methods to solve the questions, but all of them failure, the details of methods and error information are as follows, I suspect that it might be the QM part reason when a C-C bond cutoff, two free atoms can be visualized by VMD, I don't know if it is the reason and how to correct it, so I attached my QM PDB files, thank you for your help in advance.
>
> error from amber out file,
> RESULTS
> --------------------------------------------------------------------------------
> SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
> Error with system call (executing Gaussian)
> Will quit now.
>
> errof from gaussian log file
>
> No NMR shielding tensors so no spin-rotation constants.
> Leave Link 601 at Sun Mar 8 01:36:09 2020, MaxMem= 805306368 cpu: 25.0
> (Enter /home/xzhfood/gaussian/g09/l602.exe)
> Did not find a floating point number as input
> Error termination via Lnk1e in /home/xzhfood/gaussian/g09/l602.exe at Sun Mar 8 01:36:09 2020.
> Job cpu time: 0 days 18 hours 22 minutes 14.1 seconds.
> File lengths (MBytes): RWF= 540 Int= 0 D2E= 0 Chk= 12 Scr= 1
>
> Several methods I have tried,
>
> %chk=gau_job.chk
> %NProcShared=16
> Will use up to 16 processors via shared memory.
> %mem=6GB
> -------------------------------------------------------------------
> #P BLYP/STO-3G SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
>
>
>
> #p opt=(cartesian,maxcyc=500) b3lyp/gen scf=(maxcycle=300,xqc) geom=connectivity
>
>
> #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) NoSymm Force Charge Prop
> =(Field,Read)
>
>
> #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) IOP(6/50=1) NoSymm Force
> Charge Prop=(Field,Read)
>
> #P B3LYP/6-31G* SCF=(Maxcyc=500,Xqc,Conver=8) IOP(6/50=1) IOP(6/50=0)
> NoSymm Force Charge Prop=(Field,Read)
>
> Your sincerely,
>
> Tianyou XIn
> Nanjing Agricultural University
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 09 2020 - 12:30:01 PDT
