Greetings-
I am trying to minimize a system with ~35000 atoms on an SGI.
My input file:
Header
&cntrl
timlim = 999999., nmropt = 0,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 5, ntwx = 500, ntwv = 0, ntwe = 0,
ntwprt = 0,
ntf = 1, ntb = 1,
igb = 0,
cut = 4.0, nsnb = 10,
scnb = 2.0, scee = 1.2,
ipol = 0,
ibelly = 0, ntr = 1,
imin = 1,
ncyc = 500, maxcyc = 500,
nstlim = 0,
ndfmin = 0, ntcm = 0, nscm = 0,
t = 0.0, dt = 0.001,
temp0 = 0, tempi = 0,
ig = 71277, heat = 0.0,
ntt = 0, dtemp = 0.0,
tautp = 0.2,
vlimit = 15.0,
ntp = 0, pres0 = 1.0, comp = 44.6,
taup = 0.2, npscal = 1,
ntc = 1, tol = 0.00001,
jfastw = 0,
ivcap = 0, matcap = 0, fcap = 1.5,
&end
Header
50.0
RES 1 706
END
END
I then get the following error message in the output file:
1. RESOURCE USE:
getting box info from bottom of parm
getting new box info from bottom of inpcrd
peek_ewald_inpcrd: SHOULD NOT BE HERE
Any ideas what is going on?
Thanks for any help,
Andy Hoofnagle
Received on Thu Sep 13 2001 - 10:37:05 PDT
