Dear users,
In my MD simulation, I found the volume is always getting bigger and bigger until crash. But the temperature is steady .
The error reminding is that
Error 1 : Sander bomb in subroutine nonbond_list
volume of uncell too big ,too many subcells list grid memory needs to be reallocated ,restart sander
when I meet it , I restart the input file and the running is continued But this time , I restart , it reminds the follow error and break the simulation
Error 2 :
At line 2441 of file -ew -setup.f (unit9 "***.rst")
Traceback: not available , complile with
- ftrace = frame or - ftrace = full
Fortran runtime error :bad value duiring floating point read
when Error 2 appeared , the simulation has crash
This is my input file:
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 0.5,
iwrap = 1,
cut = 10, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
tautp = 0.10000,ntt = 1,
nstlim = 2000000, dt = 0.0005,
ntpr = 500, ntwx = 500, ntwr = 500
/
What's the problem ? How can I continue my simulation ? Can anyone give me instructions ,Thank u in advance!
sincerly ,
wang
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Received on Wed Apr 14 2010 - 01:00:04 PDT
