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arbd
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4573a98b
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4573a98b
authored
7 years ago
by
cmaffeo2
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Updated README
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4573a98b
/==========================================================
=
\
/==========================================================\
| Atomic Resolution Brownian Dynamics (ARBD) -
alpha Aug 4
|
| Atomic Resolution Brownian Dynamics (ARBD) -
beta Jan 18
|
\==========================================================
=
/
\==========================================================/
Brownian dynamics (BD) simulation is method for studying biomolecules, ions, and
Brownian dynamics (BD) simulation is method for studying biomolecules, ions, and
nanomaterials that balances detail with computational efficiency.
nanomaterials that balances detail with computational efficiency.
...
@@ -27,7 +27,7 @@ If your CUDA toolkit is installed in a nonstandard location, you may specify
...
@@ -27,7 +27,7 @@ If your CUDA toolkit is installed in a nonstandard location, you may specify
that location using the CUDA_PATH environment variable. For example:
that location using the CUDA_PATH environment variable. For example:
make CUDA_PATH=/nonstandard/path/to/cuda
make CUDA_PATH=/nonstandard/path/to/cuda
Note that ARBD
w
as developed using CUDA-8.0 and targets NVIDIA GPUs featuring
Note that ARBD
h
as
been
developed using CUDA-8.0 and targets NVIDIA GPUs featuring
6.0 compute capability. The code should work with devices with compute capability >=2.0,
6.0 compute capability. The code should work with devices with compute capability >=2.0,
but there are no guarantees.
but there are no guarantees.
...
@@ -84,6 +84,7 @@ as a part of the NIH Center for Macromolecular Modeling and Bioinformatics
...
@@ -84,6 +84,7 @@ as a part of the NIH Center for Macromolecular Modeling and Bioinformatics
Please direct questions or problems to Chris.
Please direct questions or problems to Chris.
Christopher Maffeo <cmaffeo2@illinois.edu>
Christopher Maffeo <cmaffeo2@illinois.edu>
Han-yi Chao
Jeffrey Comer
Jeffrey Comer
Max Belkin
Max Belkin
Emmanual Guzman
Emmanual Guzman
...
@@ -113,10 +114,6 @@ Terrance Howard
...
@@ -113,10 +114,6 @@ Terrance Howard
-- Bugs --
-- Bugs --
* Memory is sometimes freed incorrectly freed when the simulations
end, causing 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,
* A large amount of GPU memory for pairlists is allocated statically,
which may cause out-of-memory crashes in older hardware
which may cause out-of-memory crashes in older hardware
...
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