Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Acceleration of a QM/MM-QMC simulation using GPU   We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only
the bottle-neck part of the calculation is replaced by CUDA subroutine and
performed on GPU. The performance on a (single core CPU + GPU) is compared with
that on a (single core CPU with double precision), getting 23.6 (11.0) times
faster calculations in single (double) precision treatments on GPU. The energy
deviation caused by the single precision treatment was found to be within the
accuracy required in the calculation, \sim 10^{-5} hartree. The accelerated
computational nodes mounting GPU are combined to form a hybrid MPI cluster on
which we confirmed the performance linearly scales to the number of nodes.

7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
36
The categories of this paper are: cmp-lg
31
The categories of this paper are: ao-sci
8
The categories of this paper are: hep-ex
6
The categories of this paper are: astro-ph
28
The categories of this paper are: alg-geom
5
The categories of this paper are: gr-qc
14
The categories of this paper are: math-ph
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
22
The categories of this paper are: chao-dyn
10
The categories of this paper are: q-bio
23
The categories of this paper are: solv-int
33
The categories of this paper are: plasm-ph
15
The categories of this paper are: nucl-ex