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[求助]
深圳超算中心vasp编译及任务提交问题
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各位虫友， 最近组里打算租用深圳超算中心的服务器进行vasp计算，目前账户处于测试阶段。在编译vasp时没有error出现。通过LSF作业调度出现很怪的现象。故此发帖求助！ 同样一个任务，用8，12CPU提交没有问题，任务可正常跑完；而用16，24，32甚至更多均无法进行任务。不知道是vasp本身编译有问题还是节点权限有问题。 求哪位也在用深圳超算的虫友交流经验！ 谢谢大家了！ 附： (1)LSF提交脚本--task.lsf APP_NAME=intelk_small NP=12 RUN="/home-gk/users/nscc298_LXJ/bin/vasp" (2)8个CPU任务跑完的output（12个CPU同）--正常跑完 running on 8 nodes distr: one band on 1 nodes, 8 groups vasp.5.2.2 15Apr09 complex POSCAR found : 1 types and 2 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.651901067148E+01 0.65190E+01 -0.32287E+03 2648 0.745E+02 DAV: 2 -0.107772993328E+02 -0.17296E+02 -0.16982E+02 4024 0.813E+01 DAV: 3 -0.110251682236E+02 -0.24787E+00 -0.24787E+00 3296 0.120E+01 DAV: 4 -0.110263251092E+02 -0.11569E-02 -0.11569E-02 4344 0.917E-01 DAV: 5 -0.110263264038E+02 -0.12946E-05 -0.12946E-05 3416 0.224E-02 0.296E+00 RMM: 6 -0.109148125856E+02 0.11151E+00 -0.50247E-02 2653 0.133E+00 0.177E+00 RMM: 7 -0.108621571142E+02 0.52655E-01 -0.10719E-01 2680 0.202E+00 0.152E-01 RMM: 8 -0.108629861322E+02 -0.82902E-03 -0.17859E-03 2985 0.322E-01 0.236E-02 RMM: 9 -0.108630292421E+02 -0.43110E-04 -0.10705E-04 2104 0.894E-02 1 F= -.10863029E+02 E0= -.10863029E+02 d E =0.000000E+00 Job /lsfhome/Soft/lsf/8.0/linux2.6-glibc2.3-x86_64/bin/openmpi_wrapper /home-gk/users/nscc298_LXJ/bin/vasp TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= =================== 00000 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00001 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00002 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00003 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00004 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00005 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00006 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 00007 gk0815 /home-gk/users/n Done 10/26/2012 14:50:02 (3)16个CPU任务跑完的output（24，32个CPU同）--任务异常 running on 16 nodes distr: one band on 1 nodes, 16 groups vasp.5.2.2 15Apr09 complex forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists POSCAR found : 1 types and 2 ions forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists forrtl: File exists LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B4222724BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B61A3162BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B4EEA8F2BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B6F1B0E4BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B1E3B849BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B2D12994BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B9D653C0BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B3D14907BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002AD8E265CBC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002B980C575BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002AFEFC23ABC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown forrtl: severe (10): cannot overwrite existing file, unit 12, file /home-gk/users/nscc298_LXJ/test/4/WAVECAR Image PC Routine Line Source vasp 0000000000AE9E1A Unknown Unknown Unknown vasp 0000000000AE8916 Unknown Unknown Unknown vasp 0000000000A8DDC0 Unknown Unknown Unknown vasp 0000000000A3EE3E Unknown Unknown Unknown vasp 0000000000A3E37F Unknown Unknown Unknown vasp 0000000000A5212D Unknown Unknown Unknown vasp 00000000006378F5 Unknown Unknown Unknown vasp 000000000043B2B2 Unknown Unknown Unknown vasp 000000000043A41C Unknown Unknown Unknown libc.so.6 00002AC8A6B58BC6 Unknown Unknown Unknown vasp 000000000043A319 Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun has exited due to process rank 5 with PID 27190 on node gk0911 exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- Job /lsfhome/Soft/lsf/8.0/linux2.6-glibc2.3-x86_64/bin/openmpi_wrapper /home-gk/users/nscc298_LXJ/bin/vasp TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= =================== 00000 gk0624 /home-gk/users/n Signaled (SIGPIPE) 10/26/2012 14:59:52 00001 gk0624 /home-gk/users/n Signaled (SIGPIPE) 10/26/2012 14:59:50 00002 gk0624 /home-gk/users/n Signaled (SIGPIPE) 10/26/2012 14:59:52 00003 gk0624 /home-gk/users/n Signaled (SIGPIPE) 10/26/2012 14:59:52 00004 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00005 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00006 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00007 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:49 00008 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:49 00009 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00010 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00011 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00012 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00013 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 00014 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:49 00015 gk0911 /home-gk/users/n Exit (10) 10/26/2012 14:59:48 （4）vasp编译的makefile .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron # bases systems # we recommend this makefile for both Intel as well as AMD systems # for AMD based systems appropriate BLAS and fftw libraries are # however mandatory (whereas they are optional for Intel platforms) # # The makefile was tested only under Linux on Intel and AMD platforms # the following compiler versions have been tested: # - ifc.7.1 works stable somewhat slow but reliably # - ifc.8.1 fails to compile the code properly # - ifc.9.1 recommended (both for 32 and 64 bit) # - ifc.10.1 partially recommended (both for 32 and 64 bit) # tested build 20080312 Package ID: l_fc_p_10.1.015 # the gamma only mpi version can not be compiles # using ifc.10.1 # # 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) more desirable: get an optimized BLAS # # the two most reliable packages around are presently: # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium) # http://developer.intel.com/software/products/mkl/ # this is really excellent, if you use Intel CPU's # # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, # around 30 GFlops on Quad core) # Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # http://www.tacc.utexas.edu/resources/software/ # #----------------------------------------------------------------------- # all CPP processed fortran files have the extension .f90 SUFFIX=.f90 #----------------------------------------------------------------------- # fortran compiler and linker #----------------------------------------------------------------------- #FC=ifort # 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 # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # 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) #----------------------------------------------------------------------- #CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ # -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ # -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) # byterecl is strictly required for ifc, since otherwise # the WAVECAR file becomes huge #----------------------------------------------------------------------- FFLAGS = -FR -lowercase -assume byterecl -heap-arrays 64 #----------------------------------------------------------------------- # 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 #----------------------------------------------------------------------- # ifc.9.1, ifc.10.1 recommended OFLAG=-O1 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # VASP works fastest with the libgoto library # so that's what we recommend #----------------------------------------------------------------------- # mkl.10.0 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines BLAS=-L/home-gk/compiler/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lpthread -lmkl_core -lmkl_sequential # even faster for VASP Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # parallel goto version requires sometimes -libverbs #BLAS= /opt/libs/libgoto/libgoto.so # LAPACK, simplest use vasp.5.lib/lapack_double LAPACK= ../vasp.5.lib/lapack_double.o # use the mkl Intel lapack #LAPACK=-L/home-gk/compiler/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lpthread -lmkl_core -lmkl_sequential -lmkl_scalapack #----------------------------------------------------------------------- #LIB = -L../vasp.5.lib -ldmy \ # ../vasp.5.lib/linpack_double.o $(LAPACK) \ # $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- FC=mpif90 FCL=$(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) #----------------------------------------------------------------------- CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 \ -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(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)/LIB/blacsF77init_MPI-LINUX-0.a SCA= #----------------------------------------------------------------------- # libraries for mpi #----------------------------------------------------------------------- LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(SCA) $(BLAS) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller #FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /home-gk/users/nscc298_LXJ/soft/fftw.3.3.2/lib/libfftw3.a #----------------------------------------------------------------------- # 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 xclib.o xclib_grad.o \ radial.o pseudo.o mgrid.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 \ metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \ paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \ mkpoints_full.o charge.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 dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o force.o \ pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.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.o acfdt.o chi.o sydmat.o INC= 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) $(LIB) clean: -rm -f *.g *.f *.o *.L *.mod ; touch *.F main.o: main$(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 #----------------------------------------------------------------------- # these special rules are cummulative (that is once failed # in one compiler version, stays in the list forever) # -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) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) fft3dfurth.o : fft3dfurth.F $(CPP) $(FC) -FR -lowercase -O1 -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) wave_mpi.o : wave_mpi.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) dynbr.o : dynbr.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) asa.o : asa.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) broyden.o : broyden.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) us.o : us.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) |
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wuy069
铁杆木虫 (正式写手)
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21楼2012-11-01 18:18:47
iamikaruk
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2楼2012-10-27 12:52:32
3楼2012-10-27 15:06:09
iamikaruk
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4楼2012-10-27 17:58:48