fixed incorrect group energies with nbnxn CPU kernels
authorBerk Hess <hess@kth.se>
Thu, 25 Oct 2012 11:35:18 +0000 (13:35 +0200)
committerBerk Hess <hess@kth.se>
Fri, 26 Oct 2012 11:34:55 +0000 (13:34 +0200)
commit7ccb320c7bb5ea58cdbc525a0a4fa5f6b407d38e
tree4f23f306082988388a24798597603886eb3cfd28
parent140a7f8b5eae20458b8ac83271bf5e9bd4d87635
fixed incorrect group energies with nbnxn CPU kernels

Fixed two energy group indexing errors in the nbnxn CPU kernels.
The code has now been generalized and we avoid code duplication.

Change-Id: I524d0d2c86b54a92ae124f2c067ccef3daac1515
src/mdlib/nbnxn_atomdata.c
src/mdlib/nbnxn_kernels/nbnxn_kernel_common.c
src/mdlib/nbnxn_kernels/nbnxn_kernel_common.h
src/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c
src/mdlib/nbnxn_kernels/nbnxn_kernel_x86_simd128.c
src/mdlib/nbnxn_kernels/nbnxn_kernel_x86_simd256.c
src/mdlib/nbnxn_kernels/nbnxn_kernel_x86_simd_inner.h
src/mdlib/nbnxn_kernels/nbnxn_kernel_x86_simd_outer.h
src/mdlib/nbnxn_kernels/nbnxn_kernel_x86_simd_utils.h