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
	This file defines integrators for energy minimization.
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
	Declare interface for GPU execution for NBNXN module.
file	nbnxn_gpu_common.h
	Common functions for the different NBNXN GPU implementations.
file	nbnxn_gpu_common_utils.h
	Implements common util routines for different NBNXN GPU implementations.
file	nbnxn_gpu_data_mgmt.h
	Declare interface for GPU data transfer for NBNXN module.
file	nbnxn_gpu_jit_support.h
	Declares functions that support JIT compilation (e.g. for OpenCL)
file	nbnxn_gpu_types.h
file	nbnxn_gpu_types_common.h
	Implements common internal types for different NBNXN GPU implementations.
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
	Implements functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
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
	This file defines functions for inter- and intra-simulation signalling by mdrun.
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
	This file defines the integrator for test particle insertion.
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