*******> update.13

Author: David Case

Date: January 4, 2021

Programs: pmemd.cuda, other cuda codes

Description: Adds support for CUDA SDK 11.1 for both CMake and legacy builds
--------------------------------------------------------------------------------
 AmberTools/src/configure2 | 10 ++++++++--
 cmake/CudaConfig.cmake    |  2 +-
 2 files changed, 9 insertions(+), 3 deletions(-)

diff --git AmberTools/src/configure2 AmberTools/src/configure2
index e5255f7eff..dfe85ff917 100755
--- AmberTools/src/configure2
+++ AmberTools/src/configure2
@@ -1250,34 +1250,40 @@ if [ "$cuda" = 'yes' ]; then
     sm30flags='-gencode arch=compute_30,code=sm_30'
 
     cudaversion=`$nvcc --version | grep 'release' | cut -d' ' -f5 | cut -d',' -f1`
-    if [ "$cudaversion" = "11.0" ]; then
+    if [ "$cudaversion" = "11.0" -o "$cudaversion" = "11.1" ]; then
       # Implement the standard, not warp synchronous, compilation
+      sm80flags-'-gencode arch=compute_80,code=sm_80'
       sm75flags='-gencode arch=compute_75,code=sm_75'
       sm70flags='-gencode arch=compute_70,code=sm_70'
       echo "CUDA Version $cudaversion detected"
       echo "Configuring for SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0, SM7.5 and SM8.0"
       nvccflags="$sm50flags $sm52flags $sm53flags $sm60flags $sm61flags $sm70flags $sm75flags $sm80flags -Wno-deprecated-declarations"
+
     elif [ "$cudaversion" = "10.0" -o "$cudaversion" = "10.1" -o "$cudaversion" = "10.2" ]; then
       echo "CUDA Version $cudaversion detected"
       echo "Configuring for SM3.0, SM3.5, SM3.7, SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0 and SM7.5"
       nvccflags="$sm30flags $sm35flags $sm37flags $sm50flags $sm52flags $sm53flags $sm60flags $sm61flags $sm70flags $sm75flags -Wno-deprecated-declarations"
+
     elif [ "$cudaversion" = "9.0" -o "$cudaversion" = "9.1" -o "$cudaversion" = "9.2" ]; then
       echo "CUDA Version $cudaversion detected"
       echo "Configuring for SM3.0, SM3.5, SM3.7, SM5.0, SM5.2, SM5.3, SM6.0, SM6.1 and SM7.0"
       nvccflags="$sm30flags $sm35flags $sm37flags $sm50flags $sm52flags $sm53flags $sm60flags $sm61flags $sm70flags -Wno-deprecated-declarations"
+
     elif [ "$cudaversion" = "8.0" ]; then
       echo "CUDA Version $cudaversion detected"
       echo "Configuring for SM3.0, SM3.5, SM3.7, SM5.0, SM5.2, SM5.3, SM6.0 and SM6.1"
       echo "BE AWARE: CUDA 8.0 does not support V100, GV100, Titan-V or later GPUs."
       nvccflags="$sm30flags $sm35flags $sm37flags $sm50flags $sm52flags $sm53flags $sm60flags $sm61flags"
+
     elif [ "$cudaversion" = "7.5" ]; then
       echo "CUDA Version $cudaversion detected"
       echo "Configuring for SM3.0, SM3.5, SM3.7, SM5.0, SM5.2 and SM5.3"
       echo "BE AWARE: CUDA 7.5 does not support GTX-1080, Titan-XP, DGX-1, V100 or other Pascal/Volta based or later GPUs."
       nvccflags="$sm30flags  $sm35flags $sm37flags $sm50flags $sm52flags $sm53flags"
+
     else
       echo "Error: Unsupported CUDA version $cudaversion detected."
-      echo "       Amber requires CUDA version 7.5, 8.0, 9.0-9.2, or 10.0-10.2"
+      echo "       Amber requires CUDA version 7.5, 8.0, 9.0-9.2, 10.0-10.2 or 11.0-11.1"
       exit 1
     fi
     nvcc="$nvcc $nvccflags"
diff --git cmake/CudaConfig.cmake cmake/CudaConfig.cmake
index fb9e5de741..416a845065 100644
--- cmake/CudaConfig.cmake
+++ cmake/CudaConfig.cmake
@@ -64,7 +64,7 @@ else()
 		elseif((${CUDA_VERSION} VERSION_GREATER_EQUAL 10.0) AND (${CUDA_VERSION} VERSION_LESS 11.0))
 			message(STATUS "Configuring for SM3.0, SM3.5, SM3.7, SM5.0, SM5.2, SM5.3, SM6.0, SM6.1, SM7.0 and SM7.5")
 			list(APPEND CUDA_NVCC_FLAGS ${SM30FLAGS} ${SM50FLAGS} ${SM52FLAGS} ${SM53FLAGS} ${SM60FLAGS} ${SM61FLAGS} ${SM70FLAGS} ${SM75FLAGS} -Wno-deprecated-gpu-targets -Wno-deprecated-declarations)	
-		elseif(${CUDA_VERSION} VERSION_EQUAL 11.0)
+		elseif(${CUDA_VERSION} VERSION_GREATER_EQUAL 11.0)
                         # Implement the standard compilation rather than a warp-synchronous one, which is deprecated as of CUDA 11
 		        set(SM70FLAGS -gencode arch=compute_70,code=sm_70)
 			set(SM75FLAGS -gencode arch=compute_75,code=sm_75)