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2009-05-25 22:11:38
| 【转帖】comipling a parallel VASP on intel em64t and MKL Dear all, we've just succeeded in comipling a parallel version of VASP and want to share the experience. Suggestions about how to improve our installation scheme are of course welcome.  *system* - 8 nodes, 2 x Intel(R) Xeon(R) QuadCore (em64t) each, so 64 cores overall - Oscarized CentoOS 5.2 - Intel Fortran and C/C++ compilers 10.1 - Intel Math Kernel Libraries 10.0 - OpenMPI 1.2.5, icc compiled - Vasp 4.6 Of course our starting point will be the corresponding makefile provided by the VASP team together with the source code installation Installation of the Intel compilers/libraries is straightforward and won't be detailed here. The same is true for OpenMPI which we compiled with the Intel C/C++ compiler to avoid possible conflicts. The source comes with the configure script, which allows one to easily choose the compilers to be used, e.g. ./configure CC=icc CXX=icc F77=ifort F90=ifort Environment variables are handled with the module/switcher tools available with Oscar (Alternatively, one can manually set them). For example a module for intel environment has been created with the following settings $module show compile/intel ------------------------------------------------------------------- /opt/env-switcher/share/env-switcher/compile/intel: module-whatis Setup Intel-suite in your environment. conflict compilers prepend-path INCLUDE /prg/intel/mkl/10.0.4.023/include prepend-path CPATH /prg/intel/mkl/10.0.4.023/include prepend-path FPATH /prg/intel/mkl/10.0.4.023/include prepend-path PATH /prg/intel/fce/10.1.018/bin/ prepend-path PATH /prg/intel/cce/10.1.018/bin/ prepend-path PATH /prg/intel/mkl/10.0.4.023/lib/em64t/ prepend-path NLSPATH /prg/intel/fce/10.1.018/lib/locale/en_US/%N prepend-path LD_LIBRARY_PATH /prg/intel/fce/10.1.018/lib prepend-path LD_LIBRARY_PATH /prg/intel/cce/10.1.018/lib prepend-path LD_LIBRARY_PATH /prg/intel/mkl/10.0.4.023/lib/em64t/ prepend-path LIBRARY_PATH /prg/intel/mkl/10.0.4.023/lib/em64t/ prepend-path MANPATH /prg/intel/cce/10.1.018/man/ prepend-path MANPATH /prg/intel/fce/10.1.018/man/ prepend-path MANPATH /prg/intel/mkl/10.0.4.023/man/ ------------------------------------------------------------------- and loaded for intel compilations. The same holds for the openmpi module $module show mpi/openmpi-1.2.5-icc ------------------------------------------------------------------- /opt/env-switcher/share/env-switcher/mpi/openmpi-1.2.5-icc: module-whatis Sets up the OpenMPI-icc environment for an OSCAR cluster. conflict mpi prepend-path PATH /usr/lib64/openmpi/1.2.5-icc/bin/ prepend-path LD_LIBRARY_PATH /usr/lib64/openmpi/1.2.5-icc/lib prepend-path MANPATH /usr/lib64/openmpi/1.2.5-icc/share/man ------------------------------------------------------------------- VASP.4.lib is easy, just set FC=ifort in the makefile. For VASP 4.6, starting with makefile.linux_ifc_ath coming with VASP, we did the following modifications compiler flags: FFLAGS = -FR -lowercase -assu byterecl OFLAG=-O3 -axW OFLAG2=-O1 -axW (used for special cases below) BLAS/Lapack libraries: BLAS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lm -liomp5 -lpthread LAPACK= This is the MKL pure layered model (MKL 10 style). BLAS/LAPACK libraries with parallel MKL supporting LP64 interface. -lm if for FFT interface. RTL library iomp5 is preferred over traditional guide since it fully supports threaded and non-threaded user's applications with both intel and gnu compilers. Just only make sure that -lpthread appears at the end of the link line. mpi wrapper In the MPI section set the mpi wrapper FC=mpif90 FCL=$(FC) and make sure,if you have more than one mpi installation, that mpif90 corresponds to the one desired (we simply load the above openmpi-icc module). FFT Set fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o FFTs represent a tricky point. Despite many efforts we were able to use neither the FFTW from [url][/url] nor the FFTW wrapper to the MKL library (Note that in both cases fftw3.f has to be copied in the vasp dir or -I/ [nodo08:05023] Failing at address: (nil) [nodo08:05023] [ 0] /lib64/libpthread.so.0 [0x2b7188e2ae80] [nodo08:05023] [ 1] /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0x8) [ 0x6852b4] [nodo08:05023] [ 2] /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9) 1;0x684f89] [nodo08:05023] [ 3] /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed) [0x6 6ee13] [nodo08:05023] [ 4] /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e) [0x66 ec0c] [nodo08:05023] [ 5] /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885) [0x42cbd 5] [nodo08:05023] [ 6] /prg/Source/VASP/bin/vasp-orgw(main+0x2a) [0x415342 3; At the present we do not know where they come from. special cases Two special cases have to be added at the end of the makefile for compiling FFT at a lower optimization level (-O3 runs into troubles when using vasp) fftmpi.o : fftmpi.F $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) fftmpi_map.o : fftmpi_map.F $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) In addition the compilation prescription for fft3dlib is set to $(FC) -FR -lowercase -O1 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFF IX) (does the -e95 option set in the example makefiles work with other compilers? The point is that fft3dlib.F contains goto statements..). Before running make tell mpich that you are using ifort, e.g. use a compile script like #!/bin/bash export OMPI_FC=ifort export OMPI_F77=ifort make We all hope that our efforts will be useful to somebody in the installation process. The makefile is the following: .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for Athlon XP systems # # The makefile was tested only under Linux on Intel platforms # (Suse 5.3- Suse 9.0) # the followin compiler versions have been tested # 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code) # presently we recommend version 7.1 or 7.0, since these # releases have been used to compile the present code versions # # it might be required to change some of library pathes, since # LINUX installation vary a lot # Hence check ***ALL**** options in this makefile very carefully #----------------------------------------------------------------------- # # BLAS must be installed on the machine # there are several options: # 1) very slow but works: # retrieve the lapackage from ftp.netlib.org # and compile the blas routines (BLAS/SRC directory) # please use g77 or f77 for the compilation. When I tried to # use pgf77 or pgf90 for BLAS, VASP hang up when calling # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0) # 2) most desirable: get an optimized BLAS # # the two most reliable packages around are presently: # 3a) Intels own optimised BLAS (PIII, P4, Itanium) # [url]http://developer.intel.com/software/products/mkl/[/url] # this is really excellent when you use Intel CPU's # # 3b) or obtain the atlas based BLAS routines # [url][/url] # you certainly need atlas on the Athlon, since the mkl # routines are not optimal on the Athlon. # If you want to use atlas based BLAS, check the lines around LIB= # # 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz) # Kazushige Goto's BLAS # [url][/url] # #----------------------------------------------------------------------- # all CPP processed fortran files have the extension .f90 SUFFIX=.f90 #----------------------------------------------------------------------- # fortran compiler and linker #----------------------------------------------------------------------- #FC=ifc # fortran linker #FCL=$(FC) #----------------------------------------------------------------------- # whereis CPP ?? (I need CPP, can't use gcc with proper options) # that's the location of gcc for SUSE 5.3 # # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C # # that's probably the right line for some Red Hat distribution: # # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C # # SUSE X.X, maybe some Red Hat distributions: CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) #----------------------------------------------------------------------- # possible options for CPP: # NGXhalf charge density reduced in X direction # wNGXhalf gamma point only reduced in X direction # avoidalloc avoid ALLOCATE if possible # IFC work around some IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) # for Atlas -DRPROMU_DGEMV is recommended #----------------------------------------------------------------------- CPP = $(CPP_) -DHOST=\"LinuxIFC_ath\" \ -Dkind8 -DNGXhalf -DCACHE_SIZE=5000 -DPGF90 -Davoidalloc \ -DMPI # -DRPROMU_DGEMV \ #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) #----------------------------------------------------------------------- FFLAGS = -FR -lowercase -assu byterecl #----------------------------------------------------------------------- # optimization # we have tested whether higher optimisation improves performance # -axK SSE1 optimization, but also generate code executable on all mach. # xK improves performance somewhat on XP, and a is required in order # to run the code on older Athlons as well # -xW SSE2 optimization # -axW SSE2 optimization, but also generate code executable on all mach. # -tpp6 P3 optimization # -tpp7 P4 optimization #----------------------------------------------------------------------- # -axW Can generate specialized code paths for SSE2 and SSE instructions # for Intel processors, and it can optimize for Intel # Pentium(R) 4 processors and Intel(R) Xeon(R) processors with SSE2. OFLAG=-O3 -axW -tpp6 OFLAG=-O3 -axW # It seems to be necessary a low-level optimization when compiling the parallel version # ("very serious problems the old and the new charge density differ"  at least for FFTs OFLAG2=-O1 -axW OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # on Athlon, VASP works fastest with the Atlas library # so that's what I recommend #----------------------------------------------------------------------- # Atlas based libraries ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/ BLAS= -L$(ATLASHOME) -lf77blas -latlas # use the mkl Intel libraries for p4 ([url])[/url] # mkl.5.1 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines #BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread # mkl.5.2 requires also to -lguide library # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines #BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread # even faster Kazushige Goto's BLAS # [url][/url] #BLAS= /opt/libs/libgoto/libgoto_p4_512-r0.6.so # LAPACK, simplest use vasp.4.lib/lapack_double #LAPACK= ../vasp.4.lib/lapack_double.o # use atlas optimized part of lapack LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas # use the mkl Intel lapack #LAPACK= -lmkl_lapack # MKL pure layered model (10 style). BLAS/LAPACK libraries # with parallel MKL supporting LP64 interface. -lm if for FFT interface. # RTL library iomp5 is preferred over traditional guide since it fully # supports threaded and non-threaded user's applications with both # intel and gnu compilers # Make sure that -lpthread appears at the end of the link line. BLAS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lm -liomp5 -lpthread LAPACK= #----------------------------------------------------------------------- #LIB = -L../vasp.4.lib -ldmy \ # ../vasp.4.lib/linpack_double.o $(LAPACK) \ # $(BLAS) # options for linking (for compiler version 6.X, 7.1) nothing is required LINK = # compiler version 7.0 generates some vector statments which are located # in the svml library, add the LIBPATH and the library (just in case) #LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml #----------------------------------------------------------------------- # fft libraries: # VASP.4.6 can use fftw.3.0.X ([url])[/url] # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines # # one comment for users of mpich or lam: # You must *not* compile mpi with g77/f77, because f77/g77 # appends *two* underscores to symbols that contain already an # underscore (i.e. MPI_SEND becomes mpi_send__). The pgf90/ifc # compilers however append only one underscore. # Precompiled mpi version will also not work !!! # # We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable # mpich.1.2.1 was configured with # ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \ # -f90="pgf90 -Mx,119,0x200000" \ # --without-romio --without-mpe -opt=-O \ # # lam was configured with the line # ./configure -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \ # --with-f77flags=-O --without-romio # # please note that you might be able to use a lam or mpich version # compiled with f77/g77, but then you need to add the following # options: -Msecond_underscore (compilation) and -g77libs (linking) # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi: if you use LAM and compiled it with the options # suggested above, you can use the following line #----------------------------------------------------------------------- FC=mpif90 FCL=$(FC) #----------------------------------------------------------------------- # additional 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) # 1000 or 2000 are the optimal CACHE_SIZE for the parallel version # and IFC on Athlon XP (gK) #----------------------------------------------------------------------- CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC_ath\" -DIFC \ -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \ # -DRPROMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply uncomment the line SCA #----------------------------------------------------------------------- BLACS=$(HOME)/archives/SCALAPACK/BLACS/ SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK SCA= $(SCA_)/libscalapack.a \ $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LI B/blacsF77init_MPI-LINUX-0.a SCA= #----------------------------------------------------------------------- # libraries for mpi #----------------------------------------------------------------------- LIB = -L../vasp.4.lib -ldmy \ ../vasp.4.lib/linpack_double.o $(LAPACK) \ $(SCA) $(BLAS) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o # fftw.3.0.1 is slighly faster and should be used if available # No way to use FFTW (copy /prg/fftw/include/fftw3.f in the dir or use -I) # FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /prg/fftw/lib/libfftw3.a #[nodo08:05111] [ 0] /lib64/libpthread.so.0 [0x2b47c7924e80] #[nodo08:05111] [ 1] /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0xa) [ ;0x68df72] #[nodo08:05111] [ 2] /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9) � 91;0x68c785] #[nodo08:05111] [ 3] /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed) [0x 674193] #[nodo08:05111] [ 4] /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e) [0x6 73f8c] #[nodo08:05111] [ 5] /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885) [0x431f 55] #[nodo08:05111] [ 6] /prg/Source/VASP/bin/vasp-orgw(main+0x2a) [0x41a6c2� 93; #[nodo08:05111] [ 7] /lib64/libc.so.6(__libc_start_main+0xf4) [0x2b47c8d558 b4] #[nodo08:05111] [ 8] /prg/Source/VASP/bin/vasp-orgw [0x41a5e9] # No way to use FFTW with MKL wrappers (using both fftw.f from MKL and original one): # FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /prg/intel/mkl/10.0.4.023/lib/em64t/libfftw3xf_intel.a # nodo08:05023] Failing at address: (nil) # [nodo08:05023] [ 0] /lib64/libpthread.so.0 [0x2b7188e2ae80] # [nodo08:05023] [ 1] /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0x8) 1;0x6852b4] # [nodo08:05023] [ 2] /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9) &# 091;0x684f89] # [nodo08:05023] [ 3] /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed) [0 x66ee13] # [nodo08:05023] [ 4] /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e) [0x 66ec0c] # [nodo08:05023] [ 5] /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885) [0x42c bd5] # [nodo08:05023] [ 6] /prg/Source/VASP/bin/vasp-orgw(main+0x2a) [0x415342&# 093; #----------------------------------------------------------------------- # 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 setex.o radial.o \ pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \ nonl.o nonlr.o dfast.o choleski2.o \ mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \ metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \ tet.o hamil.o steep.o \ chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \ ebs.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 \ dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \ edtest.o electron.o shm.o pardens.o paircorrection.o \ optics.o constr_cell_relax.o stm.o finite_diff.o \ elpol.o setlocalpp.o aedens.o INC= vasp: $(SOURCE) $(FFT3D) $(INC) main.o rm -f vasp $(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB) 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) $(LIB) clean: -rm -f *.g *.f *.o *.L *.mod ; touch *.F main.o: main$(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) $(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 #----------------------------------------------------------------------- # Let's add these two special rules fftmpi.o : fftmpi.F $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) fftmpi_map.o : fftmpi_map.F $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) fft3dlib.o : fft3dlib.F $(CPP) $(FC) -FR -lowercase -O1 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX) # $(FC) -FR -lowercase -e95 -vec_report3 -O1 -tpp6 -prefetch -unroll0 -c $*$(SUFFIX) $(CPP) # $(FC) -FR -lowercase -e95 -c $*$(SUFFIX) lattlib.o: lattlib.F $(CPP) $(FC) -FR -lowercase -c $*$(SUFFIX) # $(FC) -FR -lowercase -e95 -c $*$(SUFFIX) radial.o : radial.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) symlib.o : symlib.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) symmetry.o : symmetry.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) dynbr.o : dynbr.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) us.o : us.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) broyden.o : broyden.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O0 -c $*$(SUFFIX) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) Good luck! Best Regards |
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