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1149e65a51
new file: c/ctffind/ctffind-4.1.14-foss-2021a.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb modified: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb modified: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb new file: h/HDF5/HDF5-1.12.2-gompi-2022a.eb new file: h/HDF5/HDF5-1.12.2-iimpi-2022a.eb new file: l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file: p/PLUMED/PLUMED-2.8.0-foss-2022a.eb new file: q/QD/QD-2.3.17-NVHPC-22.2.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file: r/RELION/RELION-4.0-beta-foss-2021a.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb deleted: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
66 lines
2.2 KiB
Diff
66 lines
2.2 KiB
Diff
# IT4Innovations 2022
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# JK
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#
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# Adjusts makefile.include for use within the EasyBuild environment.
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--- arch/makefile.include.nvhpc_acc.orig 2022-09-02 21:28:42.393086358 +0200
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+++ arch/makefile.include.nvhpc_acc 2022-09-02 21:28:48.142969028 +0200
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@@ -16,8 +16,8 @@
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# N.B.: you might need to change the cuda-version here
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# to one that comes with your NVIDIA-HPC SDK
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-FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0
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-FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0 -c++libs
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+FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6
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+FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6 -c++libs
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FREE = -Mfree
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@@ -60,19 +60,19 @@
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# Specify your NV HPC-SDK installation (mandatory)
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#... first try to set it automatically
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-NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
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+#NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
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# If the above fails, then NVROOT needs to be set manually
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-#NVHPC ?= /opt/nvidia/hpc_sdk
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-#NVVERSION = 21.11
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-#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
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+NVHPC ?= ${EBROOTNVHPC}
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+NVVERSION = ${EBVERSIONNVHPC}
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+NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
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## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
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-#OFLAG_IN = -fast -Mwarperf
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-#SOURCE_IN := nonlr.o
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+OFLAG_IN = -fast -Mwarperf
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+SOURCE_IN := nonlr.o
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# Software emulation of quadruple precsion (mandatory)
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-QD ?= $(NVROOT)/compilers/extras/qd
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+QD ?= ${EBROOTQD}
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LLIBS += -L$(QD)/lib -lqdmod -lqd
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INCS += -I$(QD)/include/qd
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@@ -88,15 +88,15 @@
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LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS)
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# FFTW (mandatory)
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-FFTW_ROOT ?= /path/to/your/fftw/installation
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+FFTW_ROOT ?= ${EBROOTFFTWMPI}
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LLIBS += -L$(FFTW_ROOT)/lib -lfftw3
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INCS += -I$(FFTW_ROOT)/include
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# HDF5-support (optional but strongly recommended)
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-#CPP_OPTIONS+= -DVASP_HDF5
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-#HDF5_ROOT ?= /path/to/your/hdf5/installation
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-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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-#INCS += -I$(HDF5_ROOT)/include
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+CPP_OPTIONS+= -DVASP_HDF5
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+HDF5_ROOT ?= ${EBROOTHDF5}
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+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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+INCS += -I$(HDF5_ROOT)/include
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# For the VASP-2-Wannier90 interface (optional)
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#CPP_OPTIONS += -DVASP2WANNIER90
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