diff --git a/CMakeLists.txt b/CMakeLists.txt index 3ee70c501a..5ff48a4dc4 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -37,7 +37,7 @@ project( cp2k DESCRIPTION "CP2K" HOMEPAGE_URL "https://www.cp2k.org" - VERSION "2024.1" + VERSION "2024.3" LANGUAGES Fortran C CXX) list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake/modules") diff --git a/REVISION b/REVISION new file mode 100644 index 0000000000..50cf47825c --- /dev/null +++ b/REVISION @@ -0,0 +1 @@ +git:6712648 diff --git a/src/cp2k_info.F b/src/cp2k_info.F index 1ea14b251d..753293e8da 100644 --- a/src/cp2k_info.F +++ b/src/cp2k_info.F @@ -38,7 +38,7 @@ MODULE cp2k_info #endif !!! Keep version in sync with CMakeLists.txt !!! - CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2024.1 (Development Version)" + CHARACTER(LEN=*), PARAMETER :: cp2k_version = "CP2K version 2024.3" CHARACTER(LEN=*), PARAMETER :: cp2k_year = "2024" CHARACTER(LEN=*), PARAMETER :: cp2k_home = "https://www.cp2k.org/" diff --git a/src/pw/fft_tools.F b/src/pw/fft_tools.F index 2cbfed4fd7..b3906089a4 100644 --- a/src/pw/fft_tools.F +++ b/src/pw/fft_tools.F @@ -136,6 +136,7 @@ MODULE fft_tools PRIVATE PUBLIC :: init_fft, fft3d, finalize_fft PUBLIC :: fft_alloc, fft_dealloc + PUBLIC :: init_fft_scratch_pool PUBLIC :: fft_radix_operations, fft_fw1d PUBLIC :: FWFFT, BWFFT PUBLIC :: FFT_RADIX_CLOSEST, FFT_RADIX_NEXT @@ -2948,6 +2949,7 @@ CONTAINS CASE DEFAULT CPABORT("") CASE (100) ! fft3d_pb: full cube distribution + CPASSERT(PRESENT(fft_sizes)) mx1 = fft_sizes%mx1 my1 = fft_sizes%my1 mx2 = fft_sizes%mx2 @@ -3006,6 +3008,7 @@ CONTAINS fft_scratch_new%fft_scratch%a2buf, fft_scratch_new%fft_scratch%a1buf, fft_plan_style) CASE (101) ! fft3d_pb: full cube distribution (dim 1) + CPASSERT(PRESENT(fft_sizes)) mx1 = fft_sizes%mx1 my1 = fft_sizes%my1 mz1 = fft_sizes%mz1 @@ -3043,6 +3046,7 @@ CONTAINS fft_scratch_new%fft_scratch%a3buf, fft_scratch_new%fft_scratch%a1buf, fft_plan_style) CASE (200) ! fft3d_ps: plane distribution + CPASSERT(PRESENT(fft_sizes)) nx = fft_sizes%nx ny = fft_sizes%ny nz = fft_sizes%nz @@ -3092,6 +3096,7 @@ CONTAINS fft_scratch_new%fft_scratch%r1buf, fft_scratch_new%fft_scratch%tbuf, fft_plan_style) CASE (300) ! fft3d_ps: block distribution + CPASSERT(PRESENT(fft_sizes)) mx1 = fft_sizes%mx1 mx2 = fft_sizes%mx2 my1 = fft_sizes%my1 diff --git a/src/pw_env_methods.F b/src/pw_env_methods.F index 4fe0fe7826..fbafa5036e 100644 --- a/src/pw_env_methods.F +++ b/src/pw_env_methods.F @@ -43,6 +43,7 @@ MODULE pw_env_methods derivative_cd5,& derivative_cd7,& rho_dependent + USE fft_tools, ONLY: init_fft_scratch_pool USE gaussian_gridlevels, ONLY: destroy_gaussian_gridlevel,& gaussian_gridlevel,& init_gaussian_gridlevel @@ -249,6 +250,9 @@ CONTAINS END IF NULLIFY (pw_env%pw_pools, pw_env%cube_info) + ! remove fft scratch pool, as it depends on pw_env mpi group handles + CALL init_fft_scratch_pool() + ! ! ! Part two, setup the pw_grids