mdlib Directory Reference

Directory dependency graph for mdlib:

Directories
directory	nbnxn_cuda
directory	nbnxn_kernels
directory	nbnxn_ocl
directory	tests

Files
file	broadcaststructs.cpp
file	broadcaststructs.h
	Convenience wrappers for broadcasting structs.
file	calc_verletbuf.cpp
file	calc_verletbuf.h
file	calcmu.cpp
file	calcmu.h
file	calcvir.cpp
file	clincs.cpp
file	compute_io.cpp
file	compute_io.h
file	constr.cpp
file	constr.h
file	coupling.cpp
file	csettle.cpp
file	ebin.cpp
file	ebin.h
file	expanded.cpp
file	expanded.h
file	force.cpp
file	force.h
file	force_flags.h
file	forcerec-threading.h
file	forcerec.cpp
file	forcerec.h
file	genborn.cpp
file	genborn.h
file	genborn_allvsall.cpp
file	genborn_allvsall.h
file	gmx_omp_nthreads.cpp
file	gmx_omp_nthreads.h
file	groupcoord.cpp
file	groupcoord.h
	Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
file	integrator.h
file	main.cpp
file	main.h
file	md_support.cpp
file	md_support.h
file	mdatoms.cpp
file	mdatoms.h
file	mdebin.cpp
file	mdebin.h
file	mdebin_bar.cpp
file	mdebin_bar.h
file	mdoutf.cpp
file	mdoutf.h
file	mdrun.h
	This file declares types and functions for initializing an MD run.
file	mdsetup.cpp
file	mdsetup.h
file	minimize.cpp
file	minimize.h
file	nb_verlet.h
	This file contains the public interface of the non-bonded Verlet module that implements the NxN cluster non-bonded algorithm to efficiently compute pair forces.
file	nbnxn_atomdata.cpp
file	nbnxn_atomdata.h
file	nbnxn_consts.h
file	nbnxn_gpu.h
file	nbnxn_gpu_common.h
file	nbnxn_gpu_common_utils.h
file	nbnxn_gpu_data_mgmt.h
	Declare interface for GPU data transfer for NBNXN module.
file	nbnxn_gpu_jit_support.h
file	nbnxn_gpu_types.h
file	nbnxn_gpu_types_common.h
file	nbnxn_grid.cpp
file	nbnxn_grid.h
file	nbnxn_internal.h
file	nbnxn_pairlist.h
file	nbnxn_search.cpp
file	nbnxn_search.h
file	nbnxn_search_simd_2xnn.h
file	nbnxn_search_simd_4xn.h
file	nbnxn_simd.h
file	nbnxn_tuning.cpp
file	nbnxn_tuning.h
	Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
file	nbnxn_util.h
file	ns.cpp
file	ns.h
file	nsgrid.cpp
file	nsgrid.h
file	perf_est.cpp
file	perf_est.h
file	qm_gamess.cpp
file	qm_gaussian.cpp
file	qm_mopac.cpp
file	qm_orca.cpp
file	qm_orca.h
file	qmmm.cpp
file	qmmm.h
file	rbin.cpp
file	rbin.h
file	rf_util.cpp
file	shakef.cpp
file	shellfc.cpp
file	shellfc.h
file	sighandler.cpp
file	sighandler.h
file	sim_util.cpp
file	sim_util.h
file	simulationsignal.cpp
file	simulationsignal.h
	This file declares functions for inter-rank signalling by mdrun.
file	splitter.cpp
file	splitter.h
file	stat.cpp
file	tgroup.cpp
file	tgroup.h
file	tpi.cpp
file	tpi.h
file	trajectory_writing.cpp
file	trajectory_writing.h
file	update.cpp
file	update.h
file	vcm.cpp
file	vcm.h
file	vsite.cpp
file	vsite.h
file	wall.cpp
file	wnblist.cpp