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