[gmx-users] Error"Box was shifted at least 10 times. Please see log-file"

vivek sharma viveksharma.iitb at gmail.com
Fri Oct 17 11:27:49 CEST 2008

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,
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