Sv: Re: [gmx-users] double and single precision
Edvin.Erdtman at hb.se
Tue Feb 21 16:53:13 CET 2012
If someone else get the same problem. I will present how I could
recover the edr files:
1. Calculate the number of bytes for header consisted of in single and
double precision, respectively.
run some short test runs to calculate this
2. Calculate the number of bytes for each frame. The first frame took
apparently less space than the others. I guess it is due to the average
and sum data, that one can see from gmxdump -e
3. Calculate the number of frames in the first simulation with gmxcheck
3. I used head, tail and cat to cut and paste in the files.
#bytes of corrupted file# - #bytes of header DP# - "#bytes per frame# *
#frames in first run#
head -c #bytes of header SP# singleprec.edr > headerSP
tail -c YYYY corruptedr.edr | cat headerSP - > newedr.edr
check the new file with gmxcheck -e
I got these byte numbers (NPT-simulation):
Single precision: Header: 964b, 1st frame: 240b, then 576 b/frame
Double precision: Header+1st frame: 1376, then 1084 b/frame
Thanks to Berk Hess who helped me a lot!
Dr. Edvin Erdtman
501 90 BORÅS
033- 435 45 37
edvin.erdtman at hb.se
>>> 2012-02-20 kl. 09:38, skrev Mark Abraham <Mark.Abraham at anu.edu.au>
> On 20/02/2012 7:29 PM, Edvin Erdtman wrote:
> > Hi
> > So the best I can do now is to recreate the first part, and rerun
> > the simulations?
> If you have a full frame (positions+velocities+maybe energies, or a
> checkpoint file) then I expect so. Save your crossbreed files in case
> someone has a better idea.
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