mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
3a60ae06a8
new file: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch new file: v/VASP/VASP-6.3.1-intel-2021b-test.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential-HDF5-Wannier.eb
54 lines
2.0 KiB
Diff
54 lines
2.0 KiB
Diff
IT4Innovations 2022
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JK
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This patch makes cluster independent changes to the compilation process:
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namely, it mostly sets paths to relevant libraries.
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Cluster specific changes should be specified in easyconfig through CLUSTERNAME variable.
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diff -ru vasp.6.3.1.orig/arch/makefile.include.intel vasp.6.3.1/arch/makefile.include.intel
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--- vasp.6.3.1.orig/arch/makefile.include.intel 2022-06-17 17:40:07.266733000 +0200
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+++ vasp.6.3.1/arch/makefile.include.intel 2022-06-17 17:40:07.253626000 +0200
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@@ -16,13 +16,13 @@
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FREE = -free -names lowercase
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-FFLAGS = -assume byterecl -w
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+FFLAGS = -FR -assume byterecl
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OFLAG = -O2
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OFLAG_IN = $(OFLAG)
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DEBUG = -O0
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-OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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+OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a
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OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
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OBJECTS_O2 += fft3dlib.o
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@@ -53,18 +53,18 @@
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# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
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# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
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-FCL += -qmkl=sequential
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-MKLROOT ?= /path/to/your/mkl/installation
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+#FCL += -qmkl=sequential
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+MKLROOT ?= ${MKLROOT}
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LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
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INCS =-I$(MKLROOT)/include/fftw
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# HDF5-support (optional but strongly recommended)
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-#CPP_OPTIONS+= -DVASP_HDF5
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-#HDF5_ROOT ?= /path/to/your/hdf5/installation
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-#LLIBS += -L$(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$(HDF5_ROOT)/include
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# For the VASP-2-Wannier90 interface (optional)
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-#CPP_OPTIONS += -DVASP2WANNIER90
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-#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
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-#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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+CPP_OPTIONS += -DVASP2WANNIER90
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+WANNIER90_ROOT ?= ${EBROOTWANNIER90}
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+LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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