Hi Tehre, i am running a job by keeping a part of molecule freeze ....by using the .mdp option.... ______________________ energygrps_excl = Terminal Terminal Terminal SOL ! To remove computation of nonbonding interactions between the frozen groups with each other
and surroundings (i.e. the solvent, SOL) freezegrps = Terminal ! Index group to freeze freezedim = Y Y Y ! Freeze this group in all directions, x, y, and z ___________________________________________________ where frreze is a group mentioned in the index file... During the run the job is being terminated with the following error . __________________________________________________________ Step 1 Warning: pressure scaling more than 1%, mu: -3.51079e+22 -3.51079e+22 -3.51079e+22 ------------------------------------------------------- Program mdrun_d, VERSION 3.3.3 Source code file: ns.c, line: 258 Fatal error: Box was shifted at least 10 times. Please see log-file. ------------------------------------------------------- Error on node 0, will try to stop all the nodes Halting parallel program mdrun_d on CPU 0 out of 24 srun: error: n216: task0: Aborted srun: Terminating job __________________________________________________________________ Can somebody give an insight in the problem for figuring out the probable cause of the error. PS::Before the run I mentioned the boxsize in editconf as "-box 7.5 5 6 ", to keep the size of box and number of solvent optimum. Does it have anything to do with the mentioned error ? Looking for suggestions.. with thanks, Vivek
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