what is the system you are simulating? does it have any new parameters, or
is it all standard molecules?
what density does sander report?
2010/4/14 Yunfen Wang <wangfen041237.163.com>
> 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 - 03:30:02 PDT
