VMD-L Mailing List

From: aravind chandrasekaran (gandhiaravind_at_gmail.com)
Date: Mon May 06 2013 - 00:31:09 CDT

Sorry.
Now that am using 1.9.2 version VMD, the .gau file contains input data.
Also, the .chk file (prld-opt.chk) is in the same folder as the .gau file
in the server while running gaussian calculations. Does that make it
accessible? Or should we mention the location of the prld-opt.chk file
somewhere in the .gau file
Regs.,

On Sat, May 4, 2013 at 9:16 PM, Mayne, Christopher G
<cmayne2_at_illinois.edu>wrote:

> AC,
>
> VMD-l is the listserv. Please keep this cc-ed so that others can
> benefit from my answering your question.
>
> You didn't answer my first question--now that you are using the new ffTK
> version, does that .gau file contain information below the header?
>
> If the job terminates after only 10 or so seconds, then it is most
> likely a file error. Make sure that the .chk file is accessible in the CWD
> where the calculation is run. If you are using a cluster that copies the
> files to a compute node where it is run from a different temporary file
> location, make sure that the .chk file also gets copied (this is generally
> done within a job submission script).
>
> Regards,
> Christopher Mayne
>
>
> On May 4, 2013, at 5:52 AM, "aravind chandrasekaran" <
> gandhiaravind_at_gmail.com> wrote:
>
> Dear Christopher Mayne,
> Sorry. I don't understand what listserv is.
> The .gau file was generated from fftk associated with VMD 1.9.2
> The job runs for around 10 second (wall clock time) before it quits.
> Regs.,
>
>
> On Fri, May 3, 2013 at 10:04 PM, Mayne, Christopher G <
> cmayne2_at_illinois.edu> wrote:
>
>> AC,
>>
>> We should keep this discussion on the listserv.
>>
>> This is a Gaussian error and not an ffTK error, so there's only so much
>> insight I can provide.
>>
>> 1. Does your hessian .gau file written from the newer ffTK contain
>> information below the header now that you're using the newest version of
>> ffTK?
>> 2. How long does the calculation run before the job terminates in error?
>>
>> Regards,
>> Christopher Mayne
>>
>>
>> On May 3, 2013, at 1:27 AM, aravind chandrasekaran wrote:
>>
>> Dear Christopher Mayne,
>> I downloaded the latest VMD version from BioCoRE and tried running Step
>> 6. The .gau file that it generated, reported the following error in
>> Gaussian.
>> *Error termination in NtrErr:
>> NtrErr Called from FileIO.
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred*
>> Google search of the error suggested that the maximum number of cycles
>> have been reached and so the job has exited. How to fix this?
>> Thanks in advance,
>> Regs.,
>> AC.
>>
>>
>>
>
>
> --
> Aravind Chandrasekaran,
> Research Scholar,
> Computational Biology Lab,
> National Tsing Hua University,
> Taiwan.
> http://140.114.98.99/wordpress/
>
> 

-- 
Aravind Chandrasekaran,
Research Scholar,
Computational Biology Lab,
National Tsing Hua University,
Taiwan.
http://140.114.98.99/wordpress/