CP2K package: various AOCC compatibility fixes (#39773)
* cp2k: patch several old versions to help newer compilers * cp2k: use -O2 optimization for AOCC compiler * cp2k: do not support old AOCC compilers * cp2k: simplify when clause due to conflicting out old compilers * cp2k: give a more meaningful message for confilcts Co-authored-by: Ning Li <ning.li@amd.com> Co-authored-by: Phil Tooley <phil.tooley@amd.com>
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3 changed files with 75 additions and 2 deletions
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@ -0,0 +1,21 @@
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diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
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--- a/src/qs_kpp1_env_methods.F 2022-10-03 01:14:25.720416300 +0530
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+++ b/src/qs_kpp1_env_methods.F 2023-06-14 02:33:05.205287205 +0530
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@@ -214,7 +214,6 @@
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output_unit
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LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces
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REAL(KIND=dp) :: alpha, energy_hartree, energy_hartree_1c
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- REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: vxg
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TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(cp_para_env_type), POINTER :: para_env
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@@ -373,7 +372,8 @@
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CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
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rho1_r_pw, rho1_g_pw, tau1_r_pw, auxbas_pw_pool, xc_section, .FALSE., &
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- NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
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+ lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
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+ do_triplet=do_triplet, do_tddft=do_tddft, &
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compute_virial=calc_virial, virial_xc=virial)
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DO ispin = 1, nspins
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@ -0,0 +1,21 @@
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diff -Naru a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F
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--- a/src/qs_kpp1_env_methods.F 2021-11-20 14:35:36.103103400 +0530
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+++ b/src/qs_kpp1_env_methods.F 2023-06-14 12:00:52.350584708 +0530
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@@ -220,7 +220,6 @@
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output_unit
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LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces
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REAL(KIND=dp) :: alpha, energy_hartree, energy_hartree_1c
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- REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: vxg
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TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(cp_para_env_type), POINTER :: para_env
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@@ -361,7 +360,8 @@
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CALL xc_calc_2nd_deriv(v_xc, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
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rho1_r_pw, rho1_g_pw, auxbas_pw_pool, xc_section, .FALSE., &
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- NULL(vxg), lsd_singlets, do_excitations, do_triplet, do_tddft, &
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+ lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
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+ do_triplet=do_triplet, do_tddft=do_tddft, &
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compute_virial=calc_virial, virial_xc=virial)
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DO ispin = 1, nspins
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@ -282,6 +282,10 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
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conflicts("%apple-clang")
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conflicts("%clang")
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conflicts("%nag")
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conflicts(
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"%aocc@:3.2",
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msg="Please use AOCC 4.0+ that better support modern Fortran features CP2K requires",
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)
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conflicts("~openmp", when="@8:", msg="Building without OpenMP is not supported in CP2K 8+")
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@ -327,7 +331,32 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
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sha256="3617abb877812c4b933f601438c70f95e21c6161bea177277b1d4125fd1c0bf9",
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when="@8.2",
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)
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patch("posix_c_source.patch", when="%aocc")
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# Patch for compilers with stricter C99 checks
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patch("posix_c_source.patch", when="@7.1%aocc@4.0:")
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patch("posix_c_source.patch", when="@7.1%gcc@13:")
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# Fix missing variable in OpenMP private clause
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patch(
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"https://github.com/cp2k/cp2k/commit/be86bd7f6cd6af7d68f8957dcdb67e7c3d586741.patch?full_index=1",
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sha256="1bb5a8e80603684a743e7821d24d41b31b60ccbb7d4257df1d2da53a3630e5bf",
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when="@2022.1:2022.2",
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)
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# Avoid using NULL() as subroutine argument as doing so breaks some versions of AOCC compiler
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# These patches backport 2023.x fixes to previous versions
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patch("backport_avoid_null_2022.x.patch", when="@2022.1:2022.2 %aocc@:4.0")
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patch("backport_avoid_null_9.1.patch", when="@9.1 %aocc@:4.0")
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# Patch for an undefined constant due to incompatible changes in ELPA
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@when("@9.1:2022.2 +elpa")
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def patch(self):
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if self.spec["elpa"].satisfies("@2022.05.001:"):
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filter_file(
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r"ELPA_2STAGE_REAL_INTEL_GPU",
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"ELPA_2STAGE_REAL_INTEL_GPU_SYCL",
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"src/fm/cp_fm_elpa.F",
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)
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def url_for_version(self, version):
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url = "https://github.com/cp2k/cp2k/releases/download/v{0}/cp2k-{0}.tar.bz2"
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@ -372,7 +401,7 @@ def edit(self, spec, prefix):
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"nvhpc": ["-fast"],
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"cce": ["-O2"],
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"xl": ["-O3"],
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"aocc": ["-O1"],
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"aocc": ["-O2"],
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}
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dflags = ["-DNDEBUG"]
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@ -421,6 +450,8 @@ def edit(self, spec, prefix):
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fcflags += [
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"-fallow-argument-mismatch"
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] # https://github.com/pmodels/mpich/issues/4300
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if spec.satisfies("@7.1%gcc@13:"):
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fcflags.append("-fallow-argument-mismatch")
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if "+openmp" in spec:
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cflags.append(self.compiler.openmp_flag)
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