Dear all,
I'm having trouble running an implicit simulation. I've already minimized
my system, but sander doesn't like it when I try to run the MD. My command
line is:
/sander -O -i md.in -o nexil8_md_ini.out -c nexil8_even_min.rst -p
nexil8_even.top -r nexil8_even_md_ini.rst -x nexil8_even_md_ini.mdcrd
The error I receive is:
forrtl: severe (64): input conversion error, unit 9, file
/nas/lpeng/nexil/nexil8/nexil8_even_min.rst
Image PC Routine Line
Source
sander 0880BB22 Unknown Unknown Unknown
sander 0880A1F5 Unknown Unknown Unknown
sander 087D96E5 Unknown Unknown Unknown
sander 0879E2E2 Unknown Unknown Unknown
sander 0879E012 Unknown Unknown Unknown
sander 087B6D16 Unknown Unknown Unknown
sander 0815960A Unknown Unknown Unknown
sander 08112ED8 Unknown Unknown Unknown
sander 08111BE5 Unknown Unknown Unknown
sander 080481D5 Unknown Unknown Unknown
sander 08812AD0 Unknown Unknown Unknown
sander 08048111 Unknown Unknown Unknown
My input file is shown below. I've also attached my input .rst and
(incomplete) .out file. My .top file is ~2mb and was too big to send to the
mailing list the first time I tried to send this out.
&cntrl
timlim = 999999., nmropt = 0, imin=0,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 100, ntwx = 100, ntwv = 0, ntwe = 0,
ioutfm = 0, ntwr = 50000,
ntwprt = 0,
ntf = 2, ntb = 0,
igb = 2, gbsa =1, surften=0.005, dielc = 1.0,
cut = 16.0, nsnb = 10,
scnb = 2.0, scee = 1.2,
nstlim = 100000, nscm = 2500, iwrap = 0,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 200.0, tautp=0.5, ig = 71227,
heat = 0.0, ntt = 3, gamma_ln=2.0,
ntc = 1, tol = 0.00001, jfastw = 0,
ibelly=0, ntr=0,
&end
Any help on this problem would be appreciated.
Thanks,
Lili
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Mar 05 2008 - 06:07:28 PST
