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Free topology in non-DD simulations
2019-01-02
Kevin Boyd
Free topology in non-DD simulations
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Kevin Boyd
Free more memory in constraints cleanup
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2018-12-28
Kevin Boyd
Change t_extmass pointers to std::vector
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2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
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2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
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2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
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2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
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2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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2018-12-21
Kevin Boyd
Fix leak in legacymdrunoptions
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2018-12-21
Kevin Boyd
Fix small leak in forcerec
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2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Kevin Boyd
Fix memory leak at end of do_md
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2018-11-11
Kevin Boyd
Add testing utility for in-place modification of input...
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2018-10-29
Kevin Boyd
Add constructor for t_corr in gmx_msd
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2018-09-27
Kevin Boyd
Reduce preprocessor dependency in resourcedivision.cpp
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2018-09-17
Kevin Boyd
Added basic tests for gmx msd
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2018-09-03
Kevin Boyd
Correct info in Berendsen p-coupling mdp option
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2018-09-02
Kevin Boyd
Fixed bug reporting initial DLB state
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2018-08-10
Kevin Boyd
Added physical validation document to the dev manual.
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2018-08-06
Kevin Boyd
Fix gmx solvate topology updating
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2018-08-04
Kevin Boyd
Support hwloc 2.x.x
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2018-07-31
Kevin Boyd
Report up to date hwloc version information
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2018-07-29
Kevin Boyd
Fixed syntax error in make_gromos_rtp.py
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2018-06-14
Kevin Boyd
Changed documentation on common errors during minimization
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2018-06-06
Kevin Boyd
Added to PME on GPU information in mdrun performance
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2018-06-01
Kevin Boyd
Cosmetic fixes to mdp documentation
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2018-05-23
Kevin Boyd
Removed "XXX non-matching atom names" Martini statement.
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2018-05-22
Kevin Boyd
Cosmetic documentation changes
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2018-05-22
Kevin Boyd
Minor fixes to mdrun performance documentation
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