Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd

cmake/presets/gpu-cuda.cmake

@@ -0,0 +1,12 @@
+# preset that enables GPU and selects CUDA API
+
+set(PKG_GPU ON CACHE BOOL "Build GPU package" FORCE)
+set(GPU_API "cuda" CACHE STRING "APU used by GPU package" FORCE)
+set(GPU_PREC "mixed" CACHE STRING "" FORCE)
+set(GPU_ARCH "sm_60;sm_70;sm_80" CACHE STRING "LAMMPS GPU CUDA SM architectures" FORCE)
+
+set(CUDA_NVCC_FLAGS "-allow-unsupported-compiler" CACHE STRING "" FORCE)
+set(CUDA_NVCC_FLAGS_DEBUG "-allow-unsupported-compiler" CACHE STRING "" FORCE)
+set(CUDA_NVCC_FLAGS_MINSIZEREL "-allow-unsupported-compiler" CACHE STRING "" FORCE)
+set(CUDA_NVCC_FLAGS_RELWITHDEBINFO "-allow-unsupported-compiler" CACHE STRING "" FORCE)
+set(CUDA_NVCC_FLAGS_RELEASE "-allow-unsupported-compiler" CACHE STRING "" FORCE)

doc/src/pair_coul_slater.rst

@@ -1,6 +1,7 @@
 .. index:: pair_style coul/slater
 .. index:: pair_style coul/slater/cut
 .. index:: pair_style coul/slater/long
+.. index:: pair_style coul/slater/long/gpu
 
 pair_style coul/slater command
 ==============================
@@ -11,6 +12,8 @@ pair_style coul/slater/cut command
 pair_style coul/slater/long command
 ===================================
 
+Accelerator Variants: *coul/slater/gpu*
+
 Syntax
 """"""
 

doc/src/pair_fep_soft.rst

@@ -1,8 +1,10 @@
 .. index:: pair_style lj/cut/soft
 .. index:: pair_style lj/cut/soft/omp
 .. index:: pair_style lj/cut/coul/cut/soft
+.. index:: pair_style lj/cut/coul/cut/soft/gpu
 .. index:: pair_style lj/cut/coul/cut/soft/omp
 .. index:: pair_style lj/cut/coul/long/soft
+.. index:: pair_style lj/cut/coul/long/soft/gpu
 .. index:: pair_style lj/cut/coul/long/soft/omp
 .. index:: pair_style lj/cut/tip4p/long/soft
 .. index:: pair_style lj/cut/tip4p/long/soft/omp
@@ -27,12 +29,12 @@ Accelerator Variants: *lj/cut/soft/omp*
 pair_style lj/cut/coul/cut/soft command
 =======================================
 
-Accelerator Variants: *lj/cut/coul/cut/soft/omp*
+Accelerator Variants: *lj/cut/coul/cut/soft/gpu*, *lj/cut/coul/cut/soft/omp*
 
 pair_style lj/cut/coul/long/soft command
 ========================================
 
-Accelerator Variants: *lj/cut/coul/long/soft/omp*
+Accelerator Variants: *lj/cut/coul/long/soft/gpu*, *lj/cut/coul/long/soft/omp*
 
 pair_style lj/cut/tip4p/long/soft command
 =========================================

doc/src/pair_mesodpd.rst

@@ -1,14 +1,20 @@
 .. index:: pair_style edpd
+.. index:: pair_style edpd/gpu
 .. index:: pair_style mdpd
+.. index:: pair_style mdpd/gpu
 .. index:: pair_style mdpd/rhosum
 .. index:: pair_style tdpd
 
 pair_style edpd command
 =======================
 
+Accelerator Variants: *edpd/gpu*
+
 pair_style mdpd command
 =======================
 
+Accelerator Variants: *mdpd/gpu*
+
 pair_style mdpd/rhosum command
 ==============================
 

examples/PACKAGES/dpd-meso/mdpd/in.mdpd

@@ -16,6 +16,7 @@ neighbor	        0.3 bin
 neigh_modify        every 1 delay 0 check yes
 
 atom_style	        mdpd
+comm_modify vel yes
 
 region     mdpd     block -25 25 -10 10 -10 10 units box
 create_box          1 mdpd