Gromacs
2026.0-dev-20250207-8469bad
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Directories | |
directory | tests |
Files | |
file | boxdeformation.cpp |
Defines the box deformation code. | |
file | boxdeformation.h |
Declares interface to box deformation code. | |
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 | calcvir.h |
file | checkpointhandler.cpp |
Defines the checkpoint handler class. | |
file | checkpointhandler.h |
Declares the checkpoint handler class. | |
file | compute_io.cpp |
file | compute_io.h |
file | constr.cpp |
Defines the high-level constraint code. | |
file | constr.h |
Declares interface to constraint code. | |
file | constraint_gpu_helpers.cpp |
file | constraint_gpu_helpers.h |
file | constraintrange.cpp |
file | constraintrange.h |
file | coupling.cpp |
file | coupling.h |
file | dispersioncorrection.cpp |
file | dispersioncorrection.h |
file | ebin.cpp |
file | ebin.h |
file | enerdata_utils.cpp |
file | enerdata_utils.h |
file | energydrifttracker.cpp |
Implements functions from the EnergyDriftTracker class. | |
file | energydrifttracker.h |
Declares and defines the EnergyDriftTracker class. | |
file | energyoutput.cpp |
Defines code that writes energy-like quantities. | |
file | energyoutput.h |
Header for the code that writes energy-like quantities. | |
file | expanded.cpp |
file | expanded.h |
file | expanded_internal.cpp |
Implements internal functionality for expanded ensemble. | |
file | expanded_internal.h |
Declares internal functionality for expanded ensemble. | |
file | force.cpp |
file | force.h |
file | force_flags.h |
file | forcerec.cpp |
file | forcerec.h |
file | freeenergyparameters.cpp |
Implements routines in freeenergyparameters.h . | |
file | freeenergyparameters.h |
Handling of free energy parameters. | |
file | gmx_omp_nthreads.cpp |
file | gmx_omp_nthreads.h |
file | gpuforcereduction.h |
Declares the GPU Force Reduction. | |
file | gpuforcereduction_impl.cpp |
Implements backend-agnostic GPU Force Reduction functions. | |
file | gpuforcereduction_impl.h |
Declares the GPU Force Reduction. | |
file | gpuforcereduction_impl_internal.h |
Declares vendor-specific function to launch force reduction kernel. | |
file | gpuforcereduction_impl_internal_sycl.cpp |
Implements GPU Force Reduction using SYCL. | |
file | gpuforcereduction_impl_stubs.cpp |
May be used to implement force reduction interfaces for non-GPU builds. | |
file | groupcoord.cpp |
file | groupcoord.h |
Assemble atomic positions of a (small) subset of atoms and distribute to all nodes. | |
file | leapfrog_gpu.cpp |
Implements Leap-Frog using CUDA. | |
file | leapfrog_gpu.h |
Declarations for GPU implementation of Leap-Frog. | |
file | leapfrog_gpu_internal.h |
Declarations for backend specific GPU functions for Leap-Frog. | |
file | leapfrog_gpu_internal_sycl.cpp |
Implements Leap-Frog using SYCL. | |
file | lincs.cpp |
Defines LINCS code. | |
file | lincs.h |
Declares interface to LINCS code. | |
file | lincs_gpu.cpp |
Implementations of LINCS GPU class. | |
file | lincs_gpu.h |
Declares the class for GPU implementation of LINCS. | |
file | lincs_gpu_internal.h |
Declare backend-specific LINCS GPU functions. | |
file | lincs_gpu_internal_sycl.cpp |
Implements LINCS kernels using SYCL. | |
file | makeconstraints.h |
Declares and implements factory function for Constraints. | |
file | md_support.cpp |
file | md_support.h |
file | mdatoms.cpp |
file | mdatoms.h |
file | mdebin_bar.cpp |
file | mdebin_bar.h |
file | mdgraph_gpu.h |
Declares the MD Graph class. | |
file | mdgraph_gpu_impl.cpp |
May be used to implement MD graph CUDA interfaces for non-GPU builds. | |
file | mdgraph_gpu_impl.h |
Declares the MD Graph class. | |
file | mdgraph_gpu_impl_sycl.cpp |
Defines the MD Graph class. | |
file | mdoutf.cpp |
file | mdoutf.h |
file | membed.cpp |
file | membed.h |
file | perf_est.cpp |
file | perf_est.h |
file | rbin.cpp |
file | rbin.h |
file | resethandler.cpp |
Defines the reset handler class. | |
file | resethandler.h |
Declares the reset handler class. | |
file | rf_util.cpp |
file | rf_util.h |
file | settle.cpp |
Defines SETTLE code. | |
file | settle.h |
Declares interface to SETTLE code. | |
file | settle_gpu.cpp |
Implements SETTLE using GPU. | |
file | settle_gpu.h |
Declares class for GPU implementation of SETTLE. | |
file | settle_gpu_internal.h |
Declares backend-specific functions for GPU implementation of SETTLE. | |
file | settle_gpu_internal_sycl.cpp |
SYCL-specific routines for the GPU implementation of SETTLE constraints algorithm. | |
file | shake.cpp |
Defines SHAKE code. | |
file | shake.h |
Declares interface to SHAKE code. | |
file | sighandler.cpp |
file | sighandler.h |
file | sim_util.cpp |
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 | stat.h |
file | stophandler.cpp |
Defines StopHandler, a helper class and two stop conditions. | |
file | stophandler.h |
Declares StopHandler, a helper class and two stop conditions. | |
file | tgroup.cpp |
file | tgroup.h |
file | trajectory_writing.cpp |
file | trajectory_writing.h |
file | update.cpp |
file | update.h |
file | update_constrain_gpu.h |
Declaration of high-level functions of GPU implementation of update and constrain class. | |
file | update_constrain_gpu_impl.cpp |
Implements update and constraints class. | |
file | update_constrain_gpu_impl.h |
Declares GPU implementation class for update and constraints. | |
file | update_constrain_gpu_impl_stubs.cpp |
Stub for update and constraints class CPU implementation. | |
file | update_constrain_gpu_internal.h |
Declares GPU implementations of backend-specific update-constraints functions. | |
file | update_constrain_gpu_internal_sycl.cpp |
Implements backend-specific functions of the update-constraints in SYCL. | |
file | update_vv.cpp |
file | update_vv.h |
file | updategroups.cpp |
file | updategroups.h |
Declares the functions for generating update groups. | |
file | updategroupscog.cpp |
file | updategroupscog.h |
Declares the UpdateGroupsCog class for managing centers of mass of update groups. | |
file | vcm.cpp |
file | vcm.h |
file | vsite.cpp |
Implements the VirtualSitesHandler class and vsite standalone functions. | |
file | vsite.h |
Declares the VirtualSitesHandler class and vsite standalone functions. | |
file | wall.cpp |
file | wall.h |
file | wholemoleculetransform.cpp |
file | wholemoleculetransform.h |
Declares the WholeMolecules class for generating whole molecules. | |