Hi! Thanks for the replies at the previous question. The thing is that
i am trying to make this script run tonight and I am loosing my patience:))
I made all the modification (of course istep1 instead of istep and I
inserted an &rst at the end but now here is the script and the new error
message. I might have missed something again.
Sorry if I am too boring with this now.
&cntrl
nmropt = 1,
ntx = 7, irest = 1, ntrx = 1, ntxo = 1,
ntpr = 50, ntwx = 100, ntwv = 0, ntwe = 0,
ntf = 2, ntb = 2,
cut = 9.0, nsnb = 10,
ibelly = 0, ntr = 1,
nstlim = 15000,
nscm = 0,
t = 0.0, dt = 0.001,
tempi = 300.0,
ig = 71277, heat = 0.0,
ntt = 1,
ntp = 1, pres0 = 1.0,
ntc = 2, tol = 0.00001,
vlimit=15,
&end
&wt
type='TEMP0', istep1=0, istep2=1000,
value1=300.0, value2=350.0,
&end
&wt
type='TEMP0', istep1=1001, istep2=3000,
value1=350.0, value2=350.0,
&end
&wt
type='TEMP0', istep1=3001, istep2=15000,
value1=350.0, value2=300.0,
&end
&wt
type='TAUTP', istep1=0, istep2=3000,
value1=0.2, value2=0.2,
&end
&wt
type='TAUTP', istep1=3001, istep2=11000,
value1=4.0, value2=2.0,
&end
&wt
type='TAUTP', istep1=11001, istep2=13000,
value1=1.0, value2=1.0,
&end
&wt
type='TAUTP', istep1=13001, istep2=14000,
value1=0.5, value2=0.5,
&end
&wt
type='TAUTP', istep1=14001, istep2=15000,
value1=0.05, value2=0.05,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
ERROR:
fmt: end of file
apparent state: unit 5 named sander_350.in
last format: (20A4)
lately reading sequential formatted external IO
Abort
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Received on Wed Aug 28 2002 - 15:48:03 PDT
