Dear all:
I have a problem when try to do energy
minimization of an average structure of MD trajectory.
Here is the error message:
forrtl: severe (174): SIGSEGV, segmentation fault
occurred
forrtl: severe (174): SIGSEGV, segmentation fault
occurred
rank 1 in job 23 msunmr6_33508 caused collective
abort of all ranks
exit status of rank 1: return code 174
for the output, it stops at the first step:
NSTEP ENERGY RMS
GMAX NAME NUMBER
1 NaN NaN
8.1543E+17 HD22 3787
BOND = 461855.0703 ANGLE = 197335.8187
DIHED = 8488.8753
VDWAALS = NaN EEL = NaN
HBOND = 0.0000
1-4 VDW = ************* 1-4 EEL = 25910.9799
RESTRAINT = 0.0000
the input file is simple:
&cntrl
imin=1, maxcyc=2500,
ncyc=1000, ntb=0,
ntr=0,
cut=12,
I tried both gas phase and explicit solvent model
and failed. the result shown here is for gas phase.
it is noticed that the average structure have
some clash due to average. I think this might have
something to do with the error. However, I don't know
how to deal with it and finish the minimization. Any
suggestions are welcome. Thanks in advance. please let
me know if further information is necessary for you.
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Received on Sun Aug 10 2008 - 06:07:29 PDT
