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building optimized VASP 5.2.12 with Intel toolchain
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| #modules: | |
| > module list | |
| Currently Loaded Modulefiles: | |
| 1) shared 6) intel/compiler/64/13.1/2013.5.192 | |
| 2) cmgui/6.1 7) torque/4.2.2 | |
| 3) cmsh 8) intel/mkl/64/11.0/2013.5.192 | |
| 4) cmd 9) intel-mpi/64/4.1.1/036 | |
| 5) cluster-tools/6.1 | |
| #build: | |
| while :; do make -f makefile -j 4; done | |
| # yup. seriously. and just wait. |
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| .SUFFIXES: .inc .f .f90 .F | |
| #----------------------------------------------------------------------- | |
| # Makefile for Intel Fortran compiler for P4 systems | |
| # | |
| # The makefile was tested only under Linux on Intel platforms | |
| #----------------------------------------------------------------------- | |
| # all CPP processed fortran files have the extension .f | |
| SUFFIX=.f90 | |
| #----------------------------------------------------------------------- | |
| # START CUSTOMIZATION HERE | |
| #----------------------------------------------------------------------- | |
| #----------------------------------------------------------------------- | |
| # whereis CPP ?? (I need CPP, can't use gcc with proper options) | |
| # the following works almost on all systems | |
| # possible cpp is located in a different directory | |
| #----------------------------------------------------------------------- | |
| CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) | |
| #----------------------------------------------------------------------- | |
| # f90 compiler | |
| #----------------------------------------------------------------------- | |
| # simple version, use mpif77 wrapper | |
| # this works only if mpif77 has been compiled using the exactly | |
| # same fortran compiler | |
| FC=mpiifort | |
| FCL=$(FC) | |
| #----------------------------------------------------------------------- | |
| # general fortran flags (there must a trailing blank on this line) | |
| #----------------------------------------------------------------------- | |
| INCS= | |
| FFLAGS = -FR -assume byterecl -nostand | |
| #----------------------------------------------------------------------- | |
| # optimization | |
| # for some files a lower optimization level is explicitly selected | |
| # at the bottom | |
| #----------------------------------------------------------------------- | |
| OFLAG=-O3 -ipo -xavx -fno-alias $(INCS) | |
| QLC_LNK_FLAG= | |
| OFLAG_HIGH = $(OFLAG) | |
| OFLAG_NOOPT = -O1 -ip -ftz | |
| OBJ_HIGH = | |
| OBJ_NOOPT = | |
| DEBUG = -FR -O0 | |
| INLINE = $(OFLAG) -ip | |
| #----------------------------------------------------------------------- | |
| # the following lines specify the position of BLAS and LAPACK, | |
| # PBLAS and scaLAPACK | |
| #----------------------------------------------------------------------- | |
| MKL_PATH=$(MKLROOT)/lib/intel64 | |
| BLAS= -mkl=cluster -Wl,--start-group $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5 | |
| LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a | |
| BLACS=/cm/shared/apps/intel/composer_xe/2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a | |
| SCA=/cm/shared/apps/intel/composer_xe/2013.5.192/mkl/lib/intel64/libmkl_scalapack_lp64.a $(BLACS) | |
| WANLIB=../wannier90-1.2/libwannier.a | |
| LINK= | |
| FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_PATH)/libfftw3xf_intel.a | |
| #----------------------------------------------------------------------- | |
| # END CUSTOMIZATION | |
| #----------------------------------------------------------------------- | |
| #----------------------------------------------------------------------- | |
| # options for CPP in parallel version (see also above): | |
| # NGZhalf charge density reduced in Z direction | |
| # wNGZhalf gamma point only reduced in Z direction | |
| # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net) | |
| #----------------------------------------------------------------------- | |
| ifdef SCA | |
| CPP = $(CPP_) -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ | |
| -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ | |
| -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ | |
| -DnoAugXCmeta -DVASP2WANNIER90 | |
| else | |
| CPP = $(CPP_) -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ | |
| -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ | |
| -DMPI_BLOCK=8000 -Duse_collective \ | |
| -DnoAugXCmeta -DVASP2WANNIER90 | |
| endif | |
| #----------------------------------------------------------------------- | |
| # libraries for vasp | |
| #----------------------------------------------------------------------- | |
| ifdef SCA | |
| LIB = -L../vasp.5.lib -ldmy \ | |
| ../vasp.5.lib/linpack_double.o \ | |
| $(WANLIB) $(SCA) $(LAPACK) $(BLAS) | |
| else | |
| LIB = -L../vasp.5.lib -ldmy \ | |
| ../vasp.5.lib/linpack_double.o \ | |
| $(WANLIB) $(LAPACK) $(BLAS) | |
| endif | |
| #----------------------------------------------------------------------- | |
| # general rules and compile lines | |
| #----------------------------------------------------------------------- | |
| BASIC= symmetry.o symlib.o lattlib.o random.o | |
| SOURCE= base.o mpi.o smart_allocate.o xml.o \ | |
| constant.o jacobi.o main_mpi.o scala.o \ | |
| asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \ | |
| radial.o pseudo.o gridq.o ebs.o \ | |
| mkpoints.o wave.o wave_mpi.o wave_high.o \ | |
| $(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \ | |
| mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \ | |
| constrmag.o cl_shift.o relativistic.o LDApU.o \ | |
| paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \ | |
| mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \ | |
| dos.o elf.o tet.o tetweight.o hamil_rot.o \ | |
| steep.o chain.o dyna.o sphpro.o us.o core_rel.o \ | |
| aedens.o wavpre.o wavpre_noio.o broyden.o \ | |
| dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \ | |
| brent.o stufak.o fileio.o opergrid.o stepver.o \ | |
| chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \ | |
| mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ | |
| hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \ | |
| force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \ | |
| electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \ | |
| optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \ | |
| hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \ | |
| lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \ | |
| linear_optics.o linear_response.o \ | |
| setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \ | |
| ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \ | |
| ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \ | |
| rmm-diis_mlr.o linear_response_NMR.o | |
| INC= | |
| vasp: $(SOURCE) $(FFT3D) $(INC) main.o | |
| rm -f vasp | |
| $(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) | |
| vasp_: $(SOURCE) $(FFT3D) $(INC) main.o | |
| rm -f vasp_ | |
| $(FCL) -o vasp_ main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) | |
| makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC) | |
| $(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB) | |
| zgemmtest: zgemmtest.o base.o random.o $(INC) | |
| $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB) | |
| dgemmtest: dgemmtest.o base.o random.o $(INC) | |
| $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) | |
| ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) | |
| $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB) | |
| kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC) | |
| $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB) | |
| clean: | |
| -rm -f *.mod *.f90 *.o *.L ; touch *.F | |
| main.o: main$(SUFFIX) | |
| $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX) | |
| xcgrad.o: xcgrad$(SUFFIX) | |
| $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX) | |
| xcspin.o: xcspin$(SUFFIX) | |
| $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX) | |
| makeparam.o: makeparam$(SUFFIX) | |
| $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX) | |
| makeparam$(SUFFIX): makeparam.F main.F | |
| # | |
| # MIND: I do not have a full dependency list for the include | |
| # and MODULES: here are only the minimal basic dependencies | |
| # if one strucuture is changed then touch_dep must be called | |
| # with the corresponding name of the structure | |
| # | |
| base.o: base.inc base.F | |
| mgrid.o: mgrid.inc mgrid.F | |
| constant.o: constant.inc constant.F | |
| lattice.o: lattice.inc lattice.F | |
| setex.o: setexm.inc setex.F | |
| pseudo.o: pseudo.inc pseudo.F | |
| poscar.o: poscar.inc poscar.F | |
| mkpoints.o: mkpoints.inc mkpoints.F | |
| wave.o: wave.inc wave.F | |
| nonl.o: nonl.inc nonl.F | |
| nonlr.o: nonlr.inc nonlr.F | |
| $(OBJ_HIGH): | |
| $(CPP) | |
| $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX) | |
| $(OBJ_NOOPT): | |
| $(CPP) | |
| $(FC) $(FFLAGS) $(OFLAG_NOOPT) $(INCS) -c $*$(SUFFIX) | |
| fft3dlib_f77.o: fft3dlib_f77.F | |
| $(CPP) | |
| $(F77) $(FFLAGS_F77) -c $*$(SUFFIX) | |
| .F.o: | |
| $(CPP) | |
| $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) | |
| .F$(SUFFIX): | |
| $(CPP) | |
| $(SUFFIX).o: | |
| $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) | |
| # special rules | |
| #----------------------------------------------------------------------- | |
| # -tpp5|6|7 P, PII-PIII, PIV | |
| # -xW use SIMD (does not pay of on PII, since fft3d uses double prec) | |
| # all other options do no affect the code performance since -O1 is used | |
| fft3dlib.o : fft3dlib.F | |
| $(CPP) | |
| $(F77) -FR -O2 -c $*$(SUFFIX) | |
| fft3dfurth.o : fft3dfurth.F | |
| $(CPP) | |
| $(F77) -FR -O1 -c $*$(SUFFIX) | |
| fftw3d.o : fftw3d.F | |
| $(CPP) | |
| $(F77) -FR -O1 -c $*$(SUFFIX) | |
| radial.o : radial.F | |
| $(CPP) | |
| $(F77) -FR $(OFLAG) -c $*$(SUFFIX) | |
| fftmpi.o : fftmpi.F | |
| $(CPP) | |
| $(F77) -FR -O1 -c $*$(SUFFIX) | |
| fftmpiw.o : fftmpiw.F | |
| $(CPP) | |
| $(F77) -FR -O1 $(INCS) -c $*$(SUFFIX) | |
| symlib.o : symlib.F | |
| $(CPP) | |
| $(F77) -FR $(OFLAG) -c $*$(SUFFIX) | |
| symmetry.o : symmetry.F | |
| $(CPP) | |
| $(F77) -FR $(OFLAG) -c $*$(SUFFIX) | |
| broyden.o : broyden.F | |
| $(CPP) | |
| $(F77) -FR $(OFLAG) -c $*$(SUFFIX) | |
| dynbr.o : dynbr.F | |
| $(CPP) | |
| $(F77) -FR $(OFLAG) -c $*$(SUFFIX) | |
| paw.o : paw.F | |
| $(CPP) | |
| $(F77) -FR -O3 -c $*$(SUFFIX) | |
| cl_shift.o : cl_shift.F | |
| $(CPP) | |
| $(F77) -FR -O3 -c $*$(SUFFIX) | |
| us.o : us.F | |
| $(CPP) | |
| $(F77) -FR -O3 -c $*$(SUFFIX) | |
| wave.o : wave.F | |
| $(CPP) | |
| $(F77) -FR -O3 -c $*$(SUFFIX) | |
| wave_high.o : wave_high.F | |
| $(CPP) | |
| $(FC) -FR -O1 -c $*$(SUFFIX) | |
| LDApU.o : LDApU.F | |
| $(CPP) | |
| $(F77) -FR -O3 -c $*$(SUFFIX) |
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| .SUFFIXES: .inc .f .F | |
| #----------------------------------------------------------------------- | |
| # Makefile for Portland Group F90/HPF compiler | |
| # the makefile was tested only under Linux on Intel platforms | |
| # however it might work on other platforms as well | |
| # | |
| # this release of vasp.4.lib contains lapack v2.0 | |
| # this can be compiled with pgf90 compiler if the option -O1 is used | |
| # | |
| # Mind: one user reported that he had to copy preclib.F diolib.F | |
| # dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files | |
| # there and link them directly into vasp | |
| # for no obvious reason these files could not be linked from the library | |
| # | |
| #----------------------------------------------------------------------- | |
| # C-preprocessor | |
| #CPP = gcc -E -P -C $*.F >$*.f | |
| CPP = gcc -DLONGCHAR -E -P -C $*.F >$*.f | |
| FC=ifort | |
| CFLAGS = -O | |
| #FFLAGS = -O0 -FI -msse2 | |
| FFLAGS = -O0 -FI -xavx | |
| FREE = -FR | |
| DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o | |
| #----------------------------------------------------------------------- | |
| # general rules | |
| #----------------------------------------------------------------------- | |
| libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o | |
| -rm libdmy.a | |
| ar vq libdmy.a $(DOBJ) | |
| # files which do not require autodouble | |
| lapack_min.o: lapack_min.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c lapack_min.f | |
| lapack_double.o: lapack_double.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f | |
| lapack_single.o: lapack_single.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f | |
| lapack_atlas.o: lapack_atlas.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f | |
| linpack_double.o: linpack_double.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f | |
| linpack_single.o: linpack_single.f | |
| $(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f | |
| .c.o: | |
| $(CC) $(CFLAGS) -c $*.c | |
| .F.o: | |
| $(CPP) | |
| $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f | |
| .F.f: | |
| $(CPP) | |
| .f.o: | |
| $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f |
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