himanshu khandelia wrote:
Dear All,
I have run into this problem while using tpbconv. I typically write a
new set of output files every ~ 600 ns. However, after about 108
repeats, tpbconv fails to write a new .tpr file:
###################
tpbconv -s poptocg25-108.tpr -extend 600000 -o poptocg25-109.tpr
...
...
Reading toplogy and shit from poptocg25-108.tpr
Reading file poptocg25-108.tpr, VERSION 4.0.4 (single precision)
Extending remaining runtime of by 600000 ps (now -2134967296 steps)
There's the problem. The variable that counts the number of steps is
signed, and has overflowed. It seems even a "long" variable is not
enough for CG simulations :-) Please post a bugzilla and it will get
fixed for the next version.
Meantime, you can work around the situation by building a new .tpr that
continues from your last endpoint.
Mark
You've simulated long enough. Not writing tpr file
###################
However, there is no problem if I try to extend the run by only 60 ns?
###################
tpbconv -s poptocg25-108.tpr -extend 600000 -o poptocg25-109.tpr
...
...
Reading toplogy and shit from poptocg25-108.tpr
Reading file poptocg25-108.tpr, VERSION 4.0.4 (single precision)
Extending remaining runtime of by 60000 ps (now 2142000000 steps)
Writing statusfile with starting step 0 and length 2142000000
steps...
time 0.000 and length 64260000.000 ps
###################
Thank you for the help,
-himanshu
------------------------------------------------------------------------
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