Gert,
Following should solve your problem.
Change src/sander/mdread.f, line 230, from "iwrap=0" to "iwrap=1" and
recompile sander and src/pmemd/src/mdin_ctrl_dat.f90, line 151, from
"iwrap=0" to "iwrap=1" and recompile pmemd. You can also put iwrap=1 in your
mdin file.
The default iwrap=0 is designed to give the innocent new users a chance to
read the manual or to post a question on AMBER mailing list or to read the
old mail record :). If you have done one of those (you did post a question),
you can change the line.
For the simulation you already did, you can look for the earlier restart
files and continue the simulation from there. If you did not save earlier
restart file, try to create one from trajectory file till you find the frame
that works. Alternatively, you can just re-do the simulation :).
Good luck!
yong
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Gert Kiss
Sent: Wednesday, September 28, 2005 11:18 AM
To: amber.scripps.edu
Subject: AMBER: Invalid Digit "*"
Dear AMBER users,
I try running a stepwise MD simulation on a fairly small molecule at 310 K
in explicit solvent (TIP3).
This has been successful for about 35 ns. Then, however, when picking up
with the .restart file of a preceding MD-step, I get the following error:
1525-097 A READ statement using decimal base input found the invalid digit
'*' in the input file. The program will recover by assuming a zero in its
place.
And indeed, the .restart file contains the lines:
16.6512311 718.7753828 60.1922010************ 437.3638316-157.8253684
************ 436.6824416-157.6552365-999.7181769 437.0206293-158.5502830
I tried extracting a single frame of the .mdcrd file of the preceding
MD-step and creating a .restart file from it (using ptraj).
When picking up with that .restart file, the error is the same with the only
exception, the the invalid digit is a dot "." (which doesn't make sense,
since dots are supposed to be there).
Has anyone seen this before?
Thanks in advance for your help,
Gert
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Received on Wed Sep 28 2005 - 22:53:00 PDT
