Difference between revisions of "User:Dennisvd@nikhef.nl/VASP"
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Other lines for individual files were present that turned optimization down in a different way. | Other lines for individual files were present that turned optimization down in a different way. | ||
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| + | == Building VASP 5.4.1 == | ||
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| + | (Jan 2016) | ||
| + | |||
| + | New version has a better layout of the source tree, so more straightforward to build. | ||
| + | |||
| + | Newer Intel compiler installation in /opt/intel (actually /public/public_linux/intel but symlinked because the original path was /opt/intel and that's embedded in nearly every script). | ||
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| + | I've made a few changes to the VASP makefile.include: | ||
| + | |||
| + | # Precompiler options | ||
| + | CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ | ||
| + | -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ | ||
| + | -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ | ||
| + | -DnoAugXCmeta -Duse_bse_te \ | ||
| + | -Duse_shmem -Dtbdyn | ||
| + | |||
| + | CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) | ||
| + | |||
| + | FC = mpif90 | ||
| + | FCL = mpif90 -mkl | ||
| + | |||
| + | FREE = -free -names lowercase | ||
| + | |||
| + | FFLAGS = -assume byterecl | ||
| + | OFLAG = -O2 | ||
| + | OFLAG_IN = $(OFLAG) | ||
| + | DEBUG = -O0 | ||
| + | |||
| + | MKL_PATH = $(MKLROOT)/lib/intel64 | ||
| + | BLAS = | ||
| + | LAPACK = | ||
| + | BLACS = -lmkl_blacs_custom_lp64 | ||
| + | SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS) | ||
| + | |||
| + | OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \ | ||
| + | libfftw3xf_intel.a | ||
| + | INCS =-I$(MKLROOT)/include/fftw | ||
| + | |||
| + | LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) | ||
| + | |||
| + | OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o | ||
| + | OBJECTS_O2 += fft3dlib.o | ||
| + | |||
| + | # For what used to be vasp.5.lib | ||
| + | CPP_LIB = $(CPP) | ||
| + | FC_LIB = $(FC) | ||
| + | CC_LIB = icc | ||
| + | CFLAGS_LIB = -O | ||
| + | FFLAGS_LIB = -O1 | ||
| + | FREE_LIB = $(FREE) | ||
| + | |||
| + | OBJECTS_LIB= linpack_double.o getshmem.o | ||
| + | |||
| + | # Normally no need to change this | ||
| + | SRCDIR = ../../src | ||
| + | BINDIR = ../../bin | ||
| + | |||
| + | |||
| + | Oddly the blacs_custom should really be blacs_openmpi? | ||
| + | |||
| + | I've built my own liblmkl_blacs_openmpi_lp64.so with the help of Intel's support pages. (And Ton helped install it along with the other blacs libraries.) | ||
