Dear gromacs users I have performed MD simulation using Tip4p/ice model, which is copied from [http://www.sklogwiki.org/SklogWiki/index.php/GROMACS_topology_file_for_the_TIP4P/Ice_model]
The MD actually works and the output structure looks fine. However, after 11ns run, the run was suddenly stopped and I got the following error message. In case of Tip4p, in which .top file contains #include "ffoplsaa.itp" #include "tip4p.itp" the MD run works well and never stop, although I used the same .mdp and .gro file. The difference of two MD runs is just .top file, so I suspect .top file for tip4p/ice has something wrong. Could you please give me advise to fix it ? Regards ==== Error ==== tput: No value for $TERM and no -T specified =>> PBS: job killed: mem 33310024kb exceeded limit 32505856kb =============== ==== .top file ==== [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon IW 0 0.000 D 0.0 0.0 OWT4 15.99940 0.000 A 0.31668 0.88211 HW 1.00800 0.000 A 0.00000E+00 0.00000E+00 [moleculetype] ; name nrexcl SOL 1 [atoms] ; nr type resnr residu atom cgnr charge 1 OWT4 1 water OW 1 0 15.994 2 HW 1 water HW1 1 0.5897 1.008 3 HW 1 water HW2 1 0.5897 1.008 4 IW 1 water MW 1 -1.1794 0.0 [constraints] ;i j funct doh dhh 1 2 1 0.09572 1 3 1 0.09572 2 3 1 0.15139 [exclusions] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 [dummies3] ; Dummy from funct a b 4 1 2 3 1 0.13458 0.13458 [system] water TIP4P/Ice [molecules] SOL 433 ===================== Kenji -- 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