# Error in minimization gromacs **URL:** \ **Category:** User discussions\ **Created:** [December 15, 2020, 10:25am UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275 "2020-12-15T10:25:31Z")\ **Posts on this page:** 6\ **Page:** 1
**Author:** ![UrvashiS](https://avatars.discourse-cdn.com/v4/letter/u/e47c2d/32.png) [@UrvashiS](https://gromacs.bioexcel.eu/u/UrvashiS)\ **Post date:** [December 15, 2020, 10:25am UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/1 "2020-12-15T10:25:31Z")
GROMACS version: GROMACS modification: Yes/No Here post your question sorry here is the drop box link to look into gromacs input generated using CharmmGUI. ![](https://europe1.discourse-cdn.com/flex017/uploads/bioexcel1/original/1X/b55b0e80a4a533be00e26d30756cb9b860ad76b1.png)[Dropbox](https://www.dropbox.com/s/2nm24sb07f18lju/gromacs.zip?dl=0) ![](https://europe1.discourse-cdn.com/flex017/uploads/bioexcel1/original/1X/aad44fba97418cf5c1f7a6ee6f34af8e2b20ef73.png) ### [gromacs.zip](https://www.dropbox.com/s/2nm24sb07f18lju/gromacs.zip?dl=0) Shared with Dropbox The minimization is stuck at md run minimization steps and returns following error. error at the minimization step: - first, a warning from the software at the beginning : "WARNING: Listed nonbonded interaction between particles 31319 and 31334 at distance 2.863 which is larger than the table limit 2.260 nm. This is likely either a 1,4 interaction, or a listed interaction inside a smaller molecule you are decoupling during a free energy calculation. Since interactions at distances beyond the table cannot be computed, they are skipped until they are inside the table limit again. You will only see this message once, even if it occurs for several interactions." - then the program crashes after 17 steps of minimization: “step 17: One or more water molecules can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. 16736 16735 40.5 0.0997 0.0997 0.0997” and system/run is hanged beyond this. IMPORTANT: This should not happen in a stable simulation, so there is probably something wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason." Please advice many thanks in advance, Urvashi Sharma ---
**Author:** ![Masrul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/masrul/32/234_2.png) [@Masrul](https://gromacs.bioexcel.eu/u/Masrul)\ **Post date:** [December 15, 2020, 5:31pm UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/2 "2020-12-15T17:31:32Z")
I used gromacs-2020.1 with double precision to reproduce the error, but I couldn’t. Try switch to double precision if you used single precision. ---
**Author:** ![gromacsash](https://avatars.discourse-cdn.com/v4/letter/g/d6d6ee/32.png) [@gromacsash](https://gromacs.bioexcel.eu/u/gromacsash)\ **Post date:** [December 16, 2020, 7:05am UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/3 "2020-12-16T07:05:17Z")
Hello I too face the same error, like EM stopping with a similar messages. I am using 2018.8 gromacs and would like to know how to incorporate double precision Thank you… ---
**Author:** ![Masrul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/masrul/32/234_2.png) [@Masrul](https://gromacs.bioexcel.eu/u/Masrul)\ **Post date:** [December 17, 2020, 1:45am UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/4 "2020-12-17T01:45:39Z")
add [-DGMX\_DOUBLE=on](http://manual.gromacs.org/documentation/current/install-guide/index.html) during CMake configuration. ---
**Author:** ![UrvashiS](https://avatars.discourse-cdn.com/v4/letter/u/e47c2d/32.png) [@UrvashiS](https://gromacs.bioexcel.eu/u/UrvashiS)\ **Post date:** [December 17, 2020, 12:11pm UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/5 "2020-12-17T12:11:03Z")
Can we do this after gromacs has already been installed? [-DGMX\_DOUBLE=on] ---
**Author:** ![Masrul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/masrul/32/234_2.png) [@Masrul](https://gromacs.bioexcel.eu/u/Masrul)\ **Post date:** [December 17, 2020, 6:19pm UTC](https://gromacs.bioexcel.eu/t/error-in-minimization-gromacs/1275/6 "2020-12-17T18:19:44Z")
No, You can’t. Precision are set during compile time.