> dear gmx-users, > > i am getting the following error message while running production md > (mpirun)...... > > > Step 102, time 0.204 (ps) LINCS WARNING > relative constraint deviation after LINCS: > rms 122.760095, max 2890.435059 (between atoms 5092 and 5090) > bonds that rotated more than 30 degrees: > atom 1 atom 2 angle previous, current, constraint length > 5079 5069 30.7 0.1532 0.1888 0.1522 > 5081 5079 79.8 0.1056 0.2608 0.1335 > 5080 5079 39.1 0.1237 0.1673 0.1229 > 5083 5081 79.7 0.1459 0.8597 0.1449 > 5082 5081 78.7 0.1016 0.1856 0.1010 > 5098 5083 78.5 0.1532 0.7685 0.1522 > 5085 5083 85.9 0.1537 1.9840 0.1526 > 5084 5083 70.4 0.1097 0.4235 0.1090 > 5088 5085 83.6 0.1536 2.4114 0.1526 > 5087 5085 85.9 0.1098 1.5565 0.1090 > 5086 5085 87.3 0.1099 1.2617 0.1090 > 5088 5094 88.6 0.1535 3.0328 0.1526 > Wrote pdb files with previous and current coordinates > Wrote pdb files with previous and current coordinates > Warning: 1-4 interaction between 5093 and 5094 at distance 6.570 which is > larger than the 1-4 table size 2.200 nm > These are ignored for the rest of the simulation > This usually means your system is exploding, > if not, you should increase table-extension in your mdp file > or with user tables increase the table size > > Warning: 1-4 interaction between 5091 and 5094 at distance 2.444 which is > larger than the 1-4 table size 2.200 nm > These are ignored for the rest of the simulation > This usually means your system is exploding, > if not, you should increase table-extension in your mdp file > or with user tables increase the table size
I think your system is not relaxed, so you are NOT actually running "production md". -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- 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
