On Tue, 2014-08-19 at 15:17 +0900, 전선희 wrote:
> Hello, Amber users
>
> I have problems when I was working on antechamber in amber10,
>
> antechamber -i dA-BPQ-A.out -fi gout -o dA-BPQ-A.prep -fo prepi -c resp
>
> Error message is like this
>
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[41],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[42],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[43],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[44],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[46],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[41],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[42],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[43],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[44],extend the size and reallocate the memory automatically
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for atom[46],extend the size and reallocate the memory automatically
This suggests that your molecule is pretty big. How many atoms does
your system have?
> "resp.f", line 359: 1525-090 The NAMELIST READ statement cannot be completed because an incorrect character was encountered in a NAMELIST group name or item name. The program will recover by discontinuing further processing of the READ statement.
> Unit 10 Error on OPEN: ANTECHAMBER.ESP
> "resp.f", line 2282: 1525-093 The CLOSE statement cannot be processed because the CLOSE statement is not allowed on unit 0, which is connected to standard error. The program will recover by ignoring the CLOSE statement.
> "resp.f", line 359: 1525-090 The NAMELIST READ statement cannot be completed because an incorrect character was encountered in a NAMELIST group name or item name. The program will recover by discontinuing further processing of the READ statement.
> Unit 3 Error on OPEN: qout
> "resp.f", line 2282: 1525-093 The CLOSE statement cannot be processed because the CLOSE statement is not allowed on unit 0, which is connected to standard error. The program will recover by ignoring the CLOSE statement.
> Cannot open charge file to read: QOUT , exit
I'm not sure what happened here, but I'm not keen on helping debug
issues from a package that is ~6 years old that may have been fixed
since then. Please try updating to AmberTools 14 and see if that helps.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Aug 19 2014 - 05:00:02 PDT
