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alexxy/gromacs.git
2020-02-06
Artem Zhmurov
Move DeviceInfo into GPU traits
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2020-02-05
Artem Zhmurov
Make OpenCL DeviceVendor into enum class and move to...
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2020-02-05
Artem Zhmurov
Move non-bonded initialization out of the forcerec
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2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef conversion
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2020-02-05
Artem Zhmurov
Fix typo in and remove a couple of duplicates from...
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2020-02-05
Paul Bauer
Use more MDLogger in preprocessing
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2020-02-05
Pascal Merz
Minor improvements to vcm.cpp
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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2020-02-01
Artem Zhmurov
Couple cool quotes
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-31
Paul Bauer
Use MDLogger in grompp
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2020-01-31
Szilárd Páll
Eliminate the legacyFlags manipulation in do_force()
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2020-01-31
Pascal Merz
Modular simulator: Allow for nullptr in element list...
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2020-01-31
Paul Bauer
Start using MDLogger in gmxpreprocess
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2020-01-31
Christian Blau
Documentation fix for local atom set data
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2020-01-31
Pascal Merz
StatePropagatorData: Make const box getters const functions
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2020-01-31
Szilárd Páll
Remove BufferOpsUseGpu enum
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2020-01-31
Pascal Merz
Make t_inputrec const in ComputeGlobalsElement
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2020-01-30
Artem Zhmurov
Cleaning booleans in NBNXM in OpenCL build
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2020-01-29
Artem Zhmurov
Reorganize GPU stuff initialization in PME-only ranks
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2020-01-29
Magnus Lundborg
More SIMD preparations in the FE calculations
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2020-01-29
Paul Bauer
Add replacement for symbol table
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2020-01-29
Szilárd Páll
Small improvement in OpenCL error handling
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2020-01-29
Artem Zhmurov
Split and move the checkDeviceBuffer(...) function...
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2020-01-29
Artem Zhmurov
Remove the rest of the device coordinates management...
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2020-01-29
Artem Zhmurov
Rename UpdateConstraintsCuda to UpdateConstraintsGpu
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-27
Mark Abraham
Update some nbnxm kernel constants to constexpr
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2020-01-27
Mark Abraham
Remove element-size member fields
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2020-01-27
Mark Abraham
Make NbnxnGpu class with constructor
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2020-01-24
Paul Bauer
Add cool quotes
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2020-01-24
Szilárd Páll
Add target for offline PME OpenCL compilation
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-24
Szilárd Páll
Fix deadlock in PP-PME balancing startup delay
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2020-01-24
Paul Bauer
Use utf-8 for python file reading
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
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2020-01-22
Berk Hess
Minor cleanup in constraint and shellfc code
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2020-01-22
Berk Hess
Fix illegal memory access in PME communication
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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2020-01-20
Artem Zhmurov
Rename SettleCuda to SettleGpu
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-20
Artem Zhmurov
Rename LincsCuda into LincsGpu
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2020-01-20
Artem Zhmurov
Rename LeapFrogCuda to LeapFrogGpu
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2020-01-20
Berk Hess
Use std::vector in shellfc
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2020-01-19
Szilárd Páll
Template X buffer ops on setFillerCoords
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2020-01-17
Paul Bauer
Actually fix Gitlab doc build
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2020-01-17
Mark Abraham
Regularize nbnxm module doxygen
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2020-01-17
Paul Bauer
Fix bad link in developer docs
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-16
Berk Hess
Correct fixed redmine issue id from 3297 to 3296
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-16
Szilárd Páll
Fix PME run mode without PME
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2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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2020-01-15
Paul Bauer
Update nonstd::optional
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2020-01-15
Paul Bauer
Allow access to optional outside libgromacs
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2020-01-15
Christoph Junghans
cmake: install pbc.h for GMX_INSTALL_LEGACY_API
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2020-01-15
Berk Hess
Fix multisim with parallel simulation
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2020-01-14
Paul Bauer
Use utf-8 for python file reading
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2020-01-13
Berk Hess
Avoid unnecessary exclusion generation in DD
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2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
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2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
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2020-01-10
Szilárd Páll
Improve mdrun performance user guide
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2020-01-10
Paul Bauer
Fix compiler warnings on windows
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2020-01-09
Artem Zhmurov
Change signature of the setPbc(...) method in update...
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
M. Eric Irrgang
Use enum for gmxapi.testsupport fixture options.
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2020-01-09
Mark Abraham
Clean up ewald module internals
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2020-01-09
M. Eric Irrgang
Further consolidate gmxapi.testsupport.
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2020-01-09
M. Eric Irrgang
Update gmxapi Python package version and versioning...
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2020-01-09
Alan Gray
Fix memory address bug in GPU PME coordinate address...
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Roland Schulz
Workaround for ICC 19u5 and 20initial
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2020-01-07
Roland Schulz
Add support for ICC NextGen with MKL
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2020-01-07
M. Eric Irrgang
Remove stray "to do".
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
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2020-01-02
M. Eric Irrgang
Add Flake8 linting to gmxapi tests.
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2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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2020-01-01
Paul Bauer
Prepare for 2020.1
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-30
M. Eric Irrgang
Add tracking for a documented action item.
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2019-12-30
M. Eric Irrgang
Link some "to do"s in the dev manual.
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