Hi everybody,
I have got an error message while running a sander MD with PME and NPT.
It appears just in the first cycle. It is a restart run from a previous
sander MD.
It says:
--------------------
EWALD BOMB in subroutine ewald_list
volume of ucell too big!!
a regular restart should fix things
--------------------
I tried too just run it again, but it failed (I used the -O sander
option). Another option was to use the restrt file produced, but it is
still empty. Any idea what is happening and how can it be solved?
I attach here the .in file, for information:
--------------------
p50.md5.in
&cntrl
timlim = 999999, imin = 0,
ntx = 7, irest = 1,
ntxo = 1, ntpr = 100, ntwr = 100, iwrap = 0,
ntwx = 100, ntwv = 0, ntwe = 0,
ioutfm = 0, ntwprt =0,
ntf = 1, ntb = 2, dielc = 1.0, cut = 9.0, igb = 0,
scnb = 2, scee = 1.2,
ipol = 0,
ibelly = 0, ntr = 1,
maxcyc = 99999, ncyc = 500, ntmin = 1,
dx0 = 0.01, dxm = 0.5, drms = 0.25,
nstlim = 30000, ndfmin = 0, ntcm = 0, nscm = 0, t = 0.0, dt = 0.001,
temp0 = 298, tempi = 298, ntt = 1, dtemp = 0.0, tautp = 2.0, vlimit =
0.0,
ntp = 1, pres0 = 1.0, taup = 0.2, npscal = 0,
ntc = 1, tol = 0.00025
&end
&ewald
&end
peptid
5.0
RES 1 193
END
END
--------------------
Thanks in advance,
Luis Gracia
--
Luis Gracia Valen
Dpto. Q. Organica y Farmaceutica
Universidad de Navarra
C/ Irunlarrea 1, Pamplona, Espana
Tel: +34 948 425600 ext 6292 o 6359
lgracia2_at_alumni.unav.es
http://www.unav.es/organica/luis/
Received on Mon Oct 02 2000 - 09:30:10 PDT
