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GROMACS
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Created date
Draft: oneMKL: Use modern descriptor parameters (since MKL 2024.1)
!4252
· created
Apr 16, 2024
by
Andrey Alekseenko
0 of 3 Approvals
updated
Apr 17, 2024
Draft: Diagonalization of asymmetric matrices by the eigensolver
!4247
· created
Apr 15, 2024
by
Cathrine Bergh
0 of 3 Approvals
updated
May 03, 2024
Fix DLB with IMPI + dpcpp + Intel GPUs
!4246
· created
Apr 15, 2024
by
Mark Abraham
19
0 of 3 Approvals
updated
May 03, 2024
Remove raw pmalloc methods
!4245
· created
Apr 15, 2024
by
Paul Bauer
0 of 3 Approvals
updated
Apr 29, 2024
Make HostAllocationPolicy more flexible
!4235
· created
Apr 11, 2024
by
Mark Abraham
GPU acceleration
3
0 of 3 Approvals
updated
Apr 16, 2024
Threefry on CUDA
!4221
· created
Apr 05, 2024
by
Magnus Lundborg
2025.devcycle2
CUDA
86
0 of 3 Approvals
updated
May 12, 2024
fix: there is a bug when warp_size=64, so update nbnxm_cuda_kernel_utils.cuh
!4215
· created
Apr 01, 2024
by
feng_shuai
4
0 of 3 Approvals
updated
Apr 12, 2024
Draft: Add a link to CHARMM force field download in pdb2gmx and x2top.
!4206
· created
Mar 26, 2024
by
Magnus Lundborg
1
1
0 of 3 Approvals
updated
Mar 26, 2024
Add replacement complex number type using std::complex
!4179
· created
Mar 13, 2024
by
Paul Bauer
6
0 of 3 Approvals
updated
Mar 19, 2024
Draft: Add NBNxM 8xM 4-wide SIMD kernel support
!4178
· created
Mar 12, 2024
by
Berk Hess
2
0 of 3 Approvals
updated
Mar 26, 2024
Introduce Nbnxm::ForceBufferFlags
!4170
· created
Mar 09, 2024
by
Mark Abraham
2025.devcycle 1
13
2 of 3 Approvals
updated
Mar 11, 2024
Move nbnxm_atomdata_output_t to own source file
!4158
· created
Mar 07, 2024
by
Mark Abraham
2
1
0 of 3 Approvals
updated
Mar 07, 2024
Move Nbnxm buffer flags into a separate class
!4157
· created
Mar 06, 2024
by
Berk Hess
12
Approved
updated
Mar 11, 2024
Documented UBSAN build
!4154
· created
Mar 06, 2024
by
Vedran Miletić
documentation
1
0 of 3 Approvals
updated
Mar 06, 2024
Draft: SYCL GPU Pairlist sorting
!4150
· created
Mar 05, 2024
by
Andrey Alekseenko
SYCL
oneAPI
38
0 of 3 Approvals
updated
May 09, 2024
Draft: Add LTO to libgromacs for compilers that support it
!4138
· created
Feb 28, 2024
by
Paul Bauer
2
0 of 3 Approvals
updated
Feb 29, 2024
CMake script to download force fields at build time
!4123
· created
Feb 23, 2024
by
Eliane Briand
3
0 of 3 Approvals
updated
Mar 26, 2024
Implement IUPAC naming option for methylene hydrogens
!4119
· created
Feb 22, 2024
by
TyeGonzalez
preprocessing
user feature request
25
0 of 3 Approvals
updated
May 07, 2024
Add short section on issue with MPI compiler wrappers
!4097
· created
Feb 15, 2024
by
Paul Bauer
documentation
3
0 of 3 Approvals
updated
Feb 16, 2024
Use DeviceStreams only when they are valid
!4088
· created
Feb 08, 2024
by
Mark Abraham
2024.1
release-2024
GPU acceleration
7
2 of 3 Approvals
updated
Feb 16, 2024
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