> On Jul 24, 2015, at 9:43 AM, Amber mail <amber.auc14.gmail.com> wrote:
>
> Dear Jason,
>
> Thanks for your help!
>
> I didn't get mdout file, and there are no steps completed since the run was
> terminated.
> I just got an uncompleted output file, the last few lines in this file are:
>
> --------------------------------------------------------------------------------
>> 3. ATOMIC COORDINATES AND VELOCITIES
>>
>> --------------------------------------------------------------------------------
>>
>> default_name
>>
>> begin time read from input coords = 0.000 ps
>>
>>
>>
>> Begin reading energy term weight changes/NMR restraints
>> WEIGHT CHANGES:
>> ERROR: No "wt" namelist with TYPE=END found
This is the mdout file, and it reports an ERROR clearly there. The error states that there is no &wt namelist with END defined, which means your input file is wrong. This is an example of why statements like "I have checked my input files and everything was correct" are not helpful. It is much better to actually print your input file along with what you are trying to accomplish with that input file. (And of course, the exact error message from the mdout file)
Based on this error message, it appears that you are using nmropt=1 in your input file. If so, after the last &wt namelist in your mdin file, add a line like
&wt type='END' /
HTH,
Jason
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Received on Fri Jul 24 2015 - 12:30:02 PDT
