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arbd
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ac4f70f6
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ac4f70f6
authored
8 years ago
by
cmaffeo2
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Updated README
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ac4f70f6
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@@ -49,6 +49,10 @@ mkdir output
You may use the '-g n' option to specify the n-th GPU on your machine, counting from 0.
If you fail to compile and link the applications, we recommend running
`make clean` to remove object files. Sometimes we have encountered
CUDA related errors in binaries built in a "dirty" environement.
/========\
| Citing |
...
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@@ -85,3 +89,38 @@ Max Belkin
Emmanual Guzman
Justin Dufresne
Terrance Howard
/====================\
| Outstanding issues |
\====================/
-- Features disabled during port to GPUs --
* Energy calculations are currently disabled
* Constant chemical potential simulations
-- Not implemented --
* Periodic boundaries are not handled by rigid body objects, so
simulations using these should only be performed for effectively
infinite systems
* There are no checks to ensure that pairlists are recalculated before
particles further than the pairlist distance move to within the
cutoff
-- Bugs --
* An issue with memory management causes some invalid memory to be
freed when the simulations end, cuasing a seg-fault; the impact of
this bug is mitigated because output has already been written at
this time
* A large amount of GPU memory for pairlists is allocated statically,
which may cause out-of-memory crashes in older hardware
* If the number of pairs in the sytem exceeds the length of the array
allocated for pairlists, the non-bonded kernel will try to access
forbidden regions of memory, causing a crash
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