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Move dispersion correction call to do_force()
2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2019-12-22
Berk Hess
Use ListOfLists for atom to constraint mapping
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2019-12-22
Berk Hess
Move nr_nonperturbed out of t_ilist
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2019-12-20
Alan Gray
Add user guide doc for GPU buffer ops and comms env...
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2019-12-19
Alan Gray
Release note for GPU direct communications
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-13
Artem Zhmurov
Clean up outdated comments in md.cpp
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2019-11-19
Berk Hess
Fix bonded atom communication performance
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2019-11-14
ejjordan
Remove qm dependence on forcerec in do_force_lowlevel
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2019-11-14
ejjordan
Remove useGpuNonbonded from launchGpuEndOfStepTasks...
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2019-11-12
Paul Bauer
Indicate which versions are no longer supported
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2019-10-30
Pascal Merz
Fix modular simulator documentation
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-10-16
Christian Blau
Exponential moving average
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2019-10-11
Paul Bauer
Add helper to reuse generated TPR files in testing
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2019-10-09
Szilárd Páll
Add GPU event to mark that coordinate update is done
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2019-10-08
Artem Zhmurov
Fix for the recent nightly failure
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2019-10-01
Mark Abraham
Move GPU task assignment
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2019-09-24
Paul Bauer
Read in TPR char buffer as vector
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2019-09-24
Berk Hess
Remove obsolete dd_get_ns_ranges()
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2019-09-19
Paul Bauer
Split up do_tpx_body functions
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2019-09-17
Berk Hess
Remove spurious newline from log file
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-11
Mark Abraham
Fix multi-sim restart handling in corner cases
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2019-09-10
Paul Bauer
Add method to extract clusters from trajectory
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2019-09-05
Pascal Merz
Adapt inheritance intendation to uncrustify
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2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-08-03
Berk Hess
Remove semicolon from GPU TERM macros
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2019-07-03
Magnus Lundborg
Vectorize GPU bonded data.
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2019-07-01
Berk Hess
Template free-energy kernel on differing coul/vdw soft...
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2019-06-27
Kevin Boyd
Use random water removal in gmx solvate
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2019-06-20
Berk Hess
Remove unnecessary #if GMX_MPI in pme code
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2019-03-01
Szilárd Páll
Clarify force buffer setup code in do_force
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2019-02-27
Mark Abraham
Remove minor broken functionality in gmx bar
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2019-02-27
Berk Hess
Collect dispersion correction code
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2019-02-21
Paul Bauer
Refactor t_molinfo to MoleculeInformation class
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2019-01-30
Szilárd Páll
Fix double-increment of GPU NB launch subcounter
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2018-11-08
Paul Bauer
Give error when rerun with identical file names
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2018-11-08
Berk Hess
Fix bug with DD for dims without PBC
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2018-11-01
Paul Bauer
Properly define Bromine in amber forcefields
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2018-10-23
Joe Jordan
Properly attribute work and use correct dates for binaryinfo...
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2018-09-13
Roland Schulz
Remove useless comments
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2018-09-07
Roland Schulz
Simplify Allocator
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2018-09-03
Paul Bauer
Allow documentation to build in parallel
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2017-10-03
Magnus Lundborg
Write atom masses and partial charges to TNG
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2014-07-01
Teemu Murtola
Adjust include directory order for some corner cases
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