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Clean up trivial function and duplicating macroses from NBNXM
2020-02-11
Artem Zhmurov
Clean up trivial function and duplicating macroses...
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2020-02-11
Artem Zhmurov
Fix the nightly failure
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2020-02-08
Artem Zhmurov
Temporary disable RVec->float3 conversion test to fix...
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2020-02-06
Artem Zhmurov
Use RVec instead of float for x, v and f device buffers
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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
Artem Zhmurov
Fix typo in and remove a couple of duplicates from...
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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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2020-01-30
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
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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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-20
Artem Zhmurov
Rename SettleCuda to SettleGpu
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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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2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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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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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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2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
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2019-12-27
Artem Zhmurov
Add a note to the log file when -update gpu was set...
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2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage doxygen comments
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2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
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2019-12-13
Artem Zhmurov
Clean up outdated comments in md.cpp
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2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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2019-12-11
Artem Zhmurov
Enable most of the pulling flavors with GPU update
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2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
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2019-12-10
Artem Zhmurov
Avoid unnecessary reinterpret_cast of coordinates buffer
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2019-12-10
Artem Zhmurov
Set GPU update to false in case of a rerun
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2019-12-06
Artem Zhmurov
Pass array ref instead of casting to basic array in...
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2019-11-29
Artem Zhmurov
Print OpenCL error info in case of failed assertion...
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2019-11-29
Artem Zhmurov
Make Leap-Frog CUDA kernel selection safer
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2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
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2019-11-28
Artem Zhmurov
Clear device force buffer if it was reallocated
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-27
Artem Zhmurov
Combine two booleans in md loop
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2019-11-27
Artem Zhmurov
Add method for coordinates scaling into GPU update...
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2019-11-26
Artem Zhmurov
Remove the PBC management from LINCS, SETTLE and Leap...
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2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-25
Artem Zhmurov
Fix index mapping issue with LINCS on GPU
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2019-11-23
Artem Zhmurov
New cool quote
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2019-11-20
Artem Zhmurov
Add D2H copies for the checkpointing
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2019-11-20
Artem Zhmurov
Move the copy of the velocities for the output closer...
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2019-11-19
Artem Zhmurov
Fix icc-19 warning in nightly matrix
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2019-11-15
Artem Zhmurov
Removing code duplications in StatePropagatorDataGpu
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2019-11-13
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-10-31
Artem Zhmurov
Remove excessive H2D and D2H copies of forces when...
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2019-10-29
Artem Zhmurov
Disable GPU update when coordinates swapping is enabled
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2019-10-29
Artem Zhmurov
Switch the GPU buffer ops on when update is on GPU
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2019-10-28
Artem Zhmurov
Fix missing coordinate D2H copy with GPU update and...
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2019-10-28
Artem Zhmurov
Add haveCpuLocalForces flag to DomainLifetimeWorkload
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2019-10-28
Artem Zhmurov
Allow using update flag
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2019-10-23
Artem Zhmurov
Slight improvements to decideWhetherToUseGpuForUpdate...
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2019-10-22
Artem Zhmurov
Remove unnecessary CUDA stream synchronization calls
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2019-10-22
Artem Zhmurov
Rename havePositionRestraints(...) to haveRestraints...
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2019-10-21
Artem Zhmurov
Update the copyright message
1. Add
Artem Zhmurov
to the list of contributors.
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-16
Artem Zhmurov
Link GPU force producer and consumer tasks
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2019-10-15
Artem Zhmurov
Fix the single-GPU update-constraints
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2019-10-14
Artem Zhmurov
Add separate constructor to StatePropagatorDataGpu...
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2019-10-12
Artem Zhmurov
Centralize management of forces ready on GPU event
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2019-10-12
Artem Zhmurov
Change copy mode to Async in PME only rank
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2019-10-12
Artem Zhmurov
Centralize management of coordinates ready on GPU event
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2019-10-11
Artem Zhmurov
Wrong locality was used when ignoring the PME force...
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2019-10-10
Artem Zhmurov
Add management for velocities and forces copy events...
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2019-10-08
Artem Zhmurov
Fix for the recent nightly failure
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2019-10-07
Artem Zhmurov
Pass the GPU streams to StatePropagatorDataGpu constructor
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2019-10-07
Artem Zhmurov
Clean up the comments sections in Update-Constrain
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2019-10-07
Artem Zhmurov
Fix a bug in GPU halo exchange initialization
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2019-10-03
Artem Zhmurov
Fix the bug with offloading the PME-only ranks to GPU
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2019-10-02
Artem Zhmurov
Eliminate D2D copy in update constraints
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-09-27
Artem Zhmurov
Slight improvements to GPU update/constraints initialization
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2019-09-27
Artem Zhmurov
Introduce stream management to GPU Update-Constraints
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2019-09-22
Artem Zhmurov
Disable GPU update/constraints when neither PME nor...
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-11
Artem Zhmurov
Fix for the post-submit failure
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2019-09-11
Artem Zhmurov
Decouple GPU force buffer management from buffer ops...
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2019-09-11
Artem Zhmurov
Decouple coordinates buffer management from buffer...
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2019-09-11
Artem Zhmurov
Reorganize PME code:
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2019-09-10
Artem Zhmurov
Making DeviceBuffer availible in non-GPU builds
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2019-09-03
Artem Zhmurov
Add Parrinello-Rahman pressure coupling to CUDA Leap...
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2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
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2019-08-25
Artem Zhmurov
Make use of recent changes to prepareKernelArguments...
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2019-08-25
Artem Zhmurov
Misceleneous improvements to the Leap Frog tests
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2019-08-14
Artem Zhmurov
BugFix: Zeroing the padded area of coordinates vectors...
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2019-08-13
Artem Zhmurov
Make use of reference data in integrator tests
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2019-08-13
Artem Zhmurov
Make use of reference data in SETTLE tests
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2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
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2019-08-09
Artem Zhmurov
Refactoring of the SETTLE tests
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2019-08-08
Artem Zhmurov
Refactor Leap-Frog tests and connect them to CPU version
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