Dear All,
I have installed the final version of Amber 11, with all the bugfixes
for both AmberTools 1.5 and Amber 11 itself. However, when I run
pmemd.cuda, the restart file does not exist, but instead, there is a
fort.16 file, very similar to the structure of restart file:
57554
62.6224520 33.2667655 16.8053255 62.5905991 32.3885900 16.2838384
63.5297068 33.7019482 16.6271135 61.8798230 33.8253635 16.3817990
62.3808115 32.9934161 18.2527516 62.9504305 32.1037091 18.5308745
62.9082214 34.1630195 19.1157645 62.2458675 34.3271875 19.9668928
62.9104991 35.0781751 18.5228503 64.3270737 33.8930776 19.6589332
64.9828308 33.5857061 18.8464886 64.2848324 33.0771144 20.3810183
64.9278300 35.1342910 20.3401949 64.2640329 35.4574561 21.1434712
65.0147031 35.9314095 19.6012539 66.3180777 34.8342963 20.9168274
67.0006435 34.5960489 20.0970415 66.2452251 33.9541394 21.5594070
66.8660280 35.9637909 21.7070618 67.7669238 35.7166182 22.1083976
...
On top of my output file, I also can see that the restart file address
is obtained from the argument:
| RESTRT: /home/../xxx.rst
I have compiled Amber 11 using Intel compilers, and since I already
have patched for bugfix.22 and bugfix.23, what could be the problem ?
Best regards,
Seren Soner
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Received on Fri Jul 13 2012 - 07:00:03 PDT
