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[ccp4bb]: error in simulated_annealing
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I am trying to run simulated annealing with a protein
which has 3 monomers of 330 residues each. When i
try to set the initial temperature something higher than 3000K (like
4000K) I get this error mensage:
------------------------------ cycle= 30
-----------------------------------
| Etotal =933424.000 grad(E)=3.564 E(BOND)=505.325
E(ANGL)=1842.126 |
| E(DIHE)=2475.845 E(IMPR)=348.061 E(VDW )=1416.499
E(PVDW)=28.229 |
| E(NCS )=664.074
E(XREF)=926143.841 |
-------------------------------------------------------------------------------
FCALC: #scatt.= 7665 #anomalous= 0 #special pos.= 0 occupancies=1
XFFT: using grid [ 100, 160, 270] and sublattice [ 100( 101), 160(
161), 90]
XTAREXPR: ->[TEST SET] monitor= 0.269
%CHEVAL error encountered: argument out of range
(CNS is in mode: SET ABORT=NORMal END)
*****************************************************
ABORT mode will terminate program execution.
*****************************************************
Program will stop immediately.
============================================================
Maximum dynamic memory allocation: 26750936 bytes
Maximum dynamic memory overhead: 1416 bytes
Is there anysuggestion about the meaning of this error mensage!
THANKS A LOT
===========================================================
Thiago Rodrigues
Undergraduated Student at the Brazilian Synchrotron LNLS -
http://www.lnls.br
Protein Crystallography Group
Phone +55(19)2874520 / Fax +55(19)2874632