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