Dear all,
I am getting an error while using MARVIN/PASD in conjunction with the
HDBD term.
ca. 1/50 of the structure calculations crashes with the message:
"%READHBDB-ERR: maximum allocation size for free HB entries exceeded"
this message occurs after all observable except for HBDB changing to nan:
--------------------------------------------------------------
*--- Dynamics ---- step= 250 ---- time= 1.0056 ---- delta_t=
0.0046589 --*
| E(kin)+E(poten)= 6577.019 E(kin)= 1502.542 temperature=
3917.686 |
| E(poten)= 5074.4771514 grad= 23.6615105 ANGL=
61.5369628 |
| BOND= 6.6660475 CDIH= 579.0337885 HBDB=
-29.0754000 |
| IMPR= 3.9118811 RAMA= -30.0176274 VDW=
3689.4031412 |
| ambhb= 27.2365527 darr2d= 765.7818050
|
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 260 ---- time= 1.0537 ---- delta_t=
0.0049575 --*
| E(kin)+E(poten)= nan E(kin)= nan temperature=
nan |
| E(poten)= nan grad= nan ANGL=
nan |
| BOND= nan CDIH= nan HBDB=
176.0000000 |
| IMPR= nan RAMA= 0.0000000 VDW=
nan |
| ambhb= 0.0000000 darr2d= 0.0000000
|
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 270 ---- time= 1.1033 ---- delta_t=
0.0049575 --*
| E(kin)+E(poten)= nan E(kin)= nan temperature=
nan |
| E(poten)= nan grad= nan ANGL=
nan |
| BOND= nan CDIH= nan HBDB=
176.0000000 |
| IMPR= nan RAMA= 0.0000000 VDW=
nan |
| ambhb= 0.0000000 darr2d= 0.0000000
|
*------------------------------------------------------------------------------*
%READHBDB-ERR: maximum allocation size for free HB entries exceeded.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BOMLEV= 0 reached. Program execution will be terminated.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Subroutine DIE called . Terminating
---------------------------------------------------------------------
(I am using the free list type HBDB term and parameters taken from the
help files.)
is this type of error to be expected? could someone point me as to
what goes wrong?
Any help would be very much appreciated.
Best Regards,
Jakob
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