Na zum Glück werden immerhin .... "komplett ALLE Nvidia GPU's" von Kepler bis Volta V100 & GV100 unterstützt auch Titan V, dank Nvidia CUDA API (Compute Unified Device Architecture)
AMD GPU Support ist nicht vorhanden, wie überall in der HPC Industrie - absolut nicht's Neues!
Supported GPUs: >>>
Amber (PMEMD) GPU Support
GPU accelerated PMEMD has been implemented using CUDA and thus will only run on NVIDIA GPUs at present although we are working on supporting AMD GPUs. Due to accuracy concerns with pure single precision the code uses a custom designed hybrid single / double / fixed precision model termed SPFP. This places the requirement that the GPU hardware supports both double precision and integer atomics meaning only GPUs with hardware revision 3.0 and later can be used. Support for hardware revisions 1.3 and 2.0 was present in previous versions of the code but for code complexity and maintenance reasons has been deprecated as of AMBER 18. For price/performance reasons at this time we highly recommend the GeForce cards over the significantly more expensive Tesla variants. At the time of writing the following cards are supported by AMBER 18:
Hardware Version 7.0 (Volta V100)
Titan-V
V100
Quadro GV100
Hardware Version 6.1 (Pascal GP102/104)
Titan-XP [aka Pascal Titan-X]
GTX-1080TI / 1080 / 1070 / 1060
Quadro P6000 / P5000
P4 / P40
Hardware Version 6.0 (Pascal P100/DGX-1)
Quadro GP100 (with optional NVLink)
P100 12GB / P100 16GB / DGX-1
Hardware Version 5.0 / 5.5 (Maxwell)
M4, M40, M60
GTX-Titan-X
GTX970 / 980 / 980Ti
Quadro cards supporting SM5.0 or 5.5
Hardware Version 3.0 / 3.5 (Kepler I / Kepler II)
Tesla K20 / K20X / K40 / K80
Tesla K10 / K8
GTX-Titan / GTX-Titan-Black / GTX-Titan-Z
GTX770 / 780 (780Ti only Exxact/RCW custom bios cards supported)
GTX670 / 680 / 690
Quadro cards supporting SM3.0 or 3.5
Volta (V100 - SM_70) based cards require CUDA 9.0 or later.
Pascal (GP102/104 - SM_61) based cards (GTX-1080TI / 1080 / 1070 / 1060 and Titan-XP) require CUDA 8.0 or later.
GTX-1080 cards require NVIDIA Driver version >= 367.27 for reliable numerical results.
GTX-780TI Caution: With the exception of Exxact Amber certified cards the GTX-780Ti cards are NOT recommended at this time due to instability and numerical accuracy during MD simulations which we have tracked down to a specific hardware design flaw. In collaboration with Exxact we have developed a custom GTX780Ti bios that circumvents this hardware flaw and makes the cards fully stable for CUDA workloads.
GTX-Titan and GTX-780 cards require NVIDIA Driver version >= 319.60 for correct numerical results.
GTX-Titan-Black Edition cards require NVIDIA Driver version >= 337.09 .or. 331.79 or later for correct numerical results.
Other cards not listed here may also be supported as long as they correctly implement the Hardware Revision 3.0, 3.5, 5.0, 5.5, 6.0, 6.1 or 7.0 specifications.