Certainly, I sent you an archive with test data off-list.
Best,
Markus
On 11/30/2017 04:54 PM, Junmei Wang wrote:
> Would you please send me your mainchain input and the molecule in either ac
> or mol2 format? I will try to figure out the problem.
>
> Best
>
> Junmei
>
>
>
> On Thu, Nov 30, 2017 at 10:36 AM, Markus Schneider <
> markusg.schneider.wzw.tum.de> wrote:
>
>> Hi all,
>>
>> when using prepgen, I found that segfaults and crashes occured for
>> certain choices of mainchain files (-m inputs). In fact, prepgen
>> reproducibly crashes for me whenever the mainchain path exceeds 32
>> characters. The same setup runs fine for shorter file names. Other input
>> files could have longer file names and not make a problem. I guess the
>> offending line is found in prepgen.c:
>>
>> char mcfilename[30] = "MAINCHAIN.DAT";
>>
>> All other arrays which contain file names are initialized like
>>
>> char mc_filename[MAXCHAR];
>>
>> where MAXCHAR is defined as 2048.
>>
>> I suspect increasing the size of the mcfilename array to MAXCHAR would
>> get rid of the crashes and save some time for others who run into the
>> same issue. It would be great if someone could take a look at this.
>> Version used was AmberTools16.
>>
>> Kind regards,
>>
>> Markus
>>
>>
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>>
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Received on Thu Nov 30 2017 - 09:30:02 PST
