BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Thu, 14 Nov 2013 08:59:50 +0000 (09:59 +0100)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Wed, 19 Feb 2014 13:54:14 +0000 (14:54 +0100)
commit	f3acafa0e702fdceee6e004e84b897912904aa17
tree	c09da1de5e5a628db97db03ee3829ce9c14db656	tree \| snapshot
parent	d68c56cde0912988a00eb8e61c55c338d7492ec9	commit \| diff

Implemented nbnxn LJ switch functions

The nbnxn C reference and SIMD kernels now support force and
potential switching, which are selected through vdw_modifier.
Both use analytical functions, since tables are expensive with SIMD.
Made the nbnxn kernel naming consistent with the group scheme.
Corresponding CUDA kernels will be added soon.

Dispersion correction always needs table generation, which had always
been a fortuitous side effect of something else, until this patch.

Change-Id: I52a1cda5ec7c3bdce6f3f2735ff7b13303ea5880

199 files changed:

share/html/online/mdp_opt.html		diff \| blob \| history
src/gromacs/gmxlib/inputrec.c		diff \| blob \| history
src/gromacs/gmxlib/names.c		diff \| blob \| history
src/gromacs/gmxlib/nonbonded/nb_generic.c		diff \| blob \| history
src/gromacs/gmxlib/nonbonded/nb_generic_adress.c		diff \| blob \| history
src/gromacs/gmxlib/nrnb.c		diff \| blob \| history
src/gromacs/gmxpreprocess/calc_verletbuf.c		diff \| blob \| history
src/gromacs/gmxpreprocess/readir.c		diff \| blob \| history
src/gromacs/legacyheaders/types/enums.h		diff \| blob \| history
src/gromacs/legacyheaders/types/interaction_const.h		diff \| blob \| history
src/gromacs/legacyheaders/types/nrnb.h		diff \| blob \| history
src/gromacs/mdlib/forcerec.c		diff \| blob \| history
src/gromacs/mdlib/nbnxn_atomdata.c		diff \| blob \| history
src/gromacs/mdlib/nbnxn_atomdata.h		diff \| blob \| history
src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu		diff \| blob \| history
src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.cu		diff \| blob \| history
src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel.cuh		diff \| blob \| history
src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/nbnxn_kernel_simd_template.c.pre		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_inner.h		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_outer.h		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_lb_noener.c with 83% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_geom_ener.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_geom_energrp.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_none_noener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_lb_ener.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_lb_energrp.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_geom_ener.c with 92% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_none_ener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_none_energrp.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_ener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_energrp.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombGeom_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_geom_ener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_lb_ener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_lb_energrp.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_lb_noener.c with 67% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_geom_noener.c with 92% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJFSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJFSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_geom_noener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_twin_comb_none_energrp.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_geom_noener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_geom_energrp.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_lb_noener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_ewald_twin_comb_none_noener.c with 82% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_none_ener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_none_energrp.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_none_noener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_geom_ener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_geom_noener.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_geom_energrp.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_twin_comb_lb_energrp.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_lb_noener.c with 95% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_lb_energrp.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_geom_noener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_lb_noener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_geom_ener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_none_energrp.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_lb_ener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_tab_comb_lb_ener.c with 94% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_rf_comb_none_noener.c with 93% similarity]	diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c	[new file with mode: 0644]	blob
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_common.h		diff \| blob \| history
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_ewald_comb_geom_energrp.c	[deleted file]	blob \| history
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xn.c	[moved from src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_tab_twin_comb_none_ener.c with 94% similarity]	diff \| blob \| history
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