mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
5bd3d973a4
new file: u/UCC/UCC-1.2.0-GCCcore-12.3.0.eb new file: v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch modified: v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0.eb
65 lines
2.4 KiB
Diff
65 lines
2.4 KiB
Diff
--- /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc.orig 2024-09-02 12:36:45.568074002 +0200
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+++ /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc 2024-09-02 12:39:29.127787237 +0200
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@@ -17,8 +17,8 @@
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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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CC = mpicc -acc -gpu=cc60,cc70,cc80,cuda11.8
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-FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8
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-FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -c++libs
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+FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3
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+FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3 -c++libs
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FREE = -Mfree
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@@ -61,19 +61,19 @@
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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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@@ -89,7 +89,7 @@
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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$(FFTW_ROOT)/include
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@@ -99,10 +99,10 @@
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#LLIBS += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
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# HDF5-support (optional but strongly recommended)
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-#CPP_OPTIONS+= -DVASP_HDF5
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-#HDF5_ROOT ?= /path/to/your/hdf5/installation
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-#LLIBS += -L$(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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