Hi GMX-users! 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 -e 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! /Edvin -- Dr. Edvin Erdtman Instutitionen Ingenjörshögskolan 501 90 BORÅS 033- 435 45 37 edvin.erdt...@hb.se D424 >>> 2012-02-20 kl. 09:38, skrev Mark Abraham <mark.abra...@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 "new" > > 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. > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
