Hi,
Thanks for the files!
So one difference I see right off the bat is that in your test
trajectory you're saving frames every 400 ps while in my test
trajectories I was saving frames every 0.5-10 ps at most. I will look
in more detail tomorrow but it's possible the imaging code in the
"diffusion" action (which is a bit simpler than the code in the
"unwrap" action) is getting confused by the much larger distance jumps
in-between frames (due to the lower frequency at which the trajectory
is being written). I'll dig into this more tomorrow.
-Dan
On Tue, Aug 9, 2022 at 3:58 PM Cianna Calia <ccalia.ucsd.edu> wrote:
>
> I tried V6.13.0 by doing the following:
> git clone https://github.com/Amber-MD/cpptraj.git
> Inside the cpptraj folder:
> ./configure gnu
> make install
>
> On Tue, Aug 9, 2022 at 12:44 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>>
>> On Tue, Aug 9, 2022 at 3:15 PM Cianna Calia <ccalia.ucsd.edu> wrote:
>> >
>> > Do diff.1.dat and diff.2.dat come out the same for you?
>>
>> Yes, they're identical except for the header:
>>
>> $ diff diff.1.dat diff.2.dat
>> 1c1
>> < #Time D1[R] D1[X] D1[Y] D1[Z] D1[A]
>> ---
>> > #Time D2[R] D2[X] D2[Y] D2[Z] D2[A]
>>
>> > My current test system has 9620 waters; the 100 ns trajectory is > 23 GB which makes attaching it a little hard. Let me see if I can reproduce the issue using a shorter, sparser version of my traj and if I can then I will share that.
>>
>> Understood, thanks! I can also look into trying to make my traj
>> available to you to try. How was your cpptraj compiled?
>>
>> -Dan
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Received on Tue Aug 09 2022 - 16:00:04 PDT
