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Task #2997

improve performance of alchemical free energy calculations

Added by Szilárd Páll 4 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

Top-level task for SIMD and GPU-accelerated alchemical free energy calculations work.

Associated revisions

Revision acb7e888 (diff)
Added by Szilárd Páll 4 months ago

Create dedicated subcounter for nonbonded FEP

Now all nonbonded work has their own separate subcoutners which allows
measuring the performance of each task separately.

Refs #2997

Change-Id: I601445364592923d08087a858da4629b0b58ae76

Revision b72a2df2 (diff)
Added by Magnus Lundborg about 2 months ago

Inline functions of calculations of FE interaction types.

The functions are so far only templated on the real
requirements of the softcore that is used.

This is one step towards templating the calculations
for SIMD.

Refs #2997.

Change-Id: I3fd119dce30f95eba4f8cd6f139f99260acf0e22

Revision 01b3e2e4 (diff)
Added by Magnus Lundborg about 1 month ago

More templating of gmx_nb_free_energy_kernel()

Kernel templated on interaction types.

Refs #2997.

Change-Id: Id02a6daab817705bdaca2ef610b793f1ddab6829

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