Gibbs stops after a finite number of window runs

From: Seongeun Yang <seongeun_at_ccb.wustl.edu>
Date: Sat 01 Feb 2003 13:22:16 -0600

Hi all,

I'm doing perturbation calculations using gibbs with the following input.
But after calculating only 35 windows, gibbs finishes running for both
FEP and TI.
I can't see any reason for this finite number of windows.
If you would find something related with this number or wrong in the
input, let me know.

 ntx = 7, nrun = 200,
 ntb = 2, iftres = 1,
 ntt = 5, temp0 = 300.0,
 tautp = 0.1, tauts = 0.0, isolvp = 0,
 ntp = 2, pres0 = 1.0, taup = 0.1,
 nscm = 500, nsnb = 20,
 nstlim = 7500, init = 4, dt = 0.002,
 ntc = 2, ntf = 2,
 cut = 10.0, scee = 1.2,
 intprt = 5, isande = 1,
 iperat = 2, iatcmp = 1, ntatdp = -1,
 almda = 1.0, almdel = 0.02,
 almdl0 = 0.01,
 isldyn = -2, idifrg = 0,
 nstmeq = 2500, nstmul = 5000,
 ntpr = 50, ntwe = 50,
 ntwprt = -1,

Thanks for your advice.

Seongeun
Received on Sat Feb 01 2003 - 11:22:16 PST