From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: (qmail 18507 invoked by alias); 24 Oct 2012 00:51:14 -0000 Received: (qmail 18496 invoked by uid 22791); 24 Oct 2012 00:51:12 -0000 X-SWARE-Spam-Status: No, hits=-3.1 required=5.0 tests=AWL,BAYES_00,KHOP_THREADED,RP_MATCHES_RCVD,TW_BX,TW_GD,TW_IB,TW_LG,TW_LR,TW_LX,TW_YG X-Spam-Check-By: sourceware.org Received: from mdc1.cs.umass.edu (HELO csmail.cs.umass.edu) (128.119.240.121) by sourceware.org (qpsmtpd/0.43rc1) with ESMTP; Wed, 24 Oct 2012 00:50:46 +0000 Received: from [192.168.0.7] (c-71-192-247-69.hsd1.ma.comcast.net [71.192.247.69]) by csmail.cs.umass.edu (Postfix) with ESMTPSA id 54E232800022406B99; Tue, 23 Oct 2012 20:50:44 -0400 (EDT) Message-ID: <50873B62.3020601@cs.umass.edu> Date: Wed, 24 Oct 2012 00:51:00 -0000 From: Eliot Moss Reply-To: moss@cs.umass.edu User-Agent: Mozilla/5.0 (Windows NT 6.1; WOW64; rv:16.0) Gecko/20121010 Thunderbird/16.0.1 MIME-Version: 1.0 To: cygwin@cygwin.com Subject: Re: real beginer References: <1350998927796-93898.post@n5.nabble.com> <1351002701854-93906.post@n5.nabble.com> <5086C75A.2060306@cs.umass.edu> <5086D14D.3070406@gmail.com> <1351021580080-93918.post@n5.nabble.com> <1351028816534-93921.post@n5.nabble.com> <1351031752616-93926.post@n5.nabble.com> <50872610.605@cs.umass.edu> In-Reply-To: <50872610.605@cs.umass.edu> Content-Type: multipart/mixed; boundary="------------090503060205030106080403" X-IsSubscribed: yes Mailing-List: contact cygwin-help@cygwin.com; run by ezmlm Precedence: bulk List-Id: List-Subscribe: List-Archive: List-Post: List-Help: , Sender: cygwin-owner@cygwin.com Mail-Followup-To: cygwin@cygwin.com X-SW-Source: 2012-10/txt/msg00370.txt.bz2 --------------090503060205030106080403 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-length: 574 It was as I thought: once I resolved the evil name clash, bigdft built all right and I was able to run the tutorial's test. (Note: 'make check' in tests failed because some fft stuff was not present, but 'make install' from the bigdft build directory was ok.) Assuming you run ./configure with no arguments, then the attached Makefile you can just place in the src directory, run 'make clean' from the bigdft directory, then 'make' should be ok. Finally 'make install' to install. Before that, rename src/init/locreg.f90 to src/init/ilocreg.f90 ! Regards -- Eliot Moss --------------090503060205030106080403 Content-Type: text/plain; charset=windows-1252; name="Makefile" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Makefile" Content-length: 154607 # Makefile.in generated by automake 1.11.1 from Makefile.am. # src/Makefile. 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CUDA/anasyn.cu CUDA/locpot.cu CUDA/locpot.h \ CUDA/kinetic.cu CUDA/kinetic.h CUDA/compress.cu #lib_bigdft = # Build targets, binaries and libraries. # ------------- lib_bigdft = libbigdft.a libdft_common.a #PS_SOURCES = PS_SOURCES = PSolver/Build_Kernel.f90 \ PSolver/xcenergy.f90 \ PSolver/3Dgradient.f90 \ PSolver/scaling_function.f90 \ PSolver/PSolver_Base_new.f90 \ PSolver/wofz.f90 \ lib/fft/fft3d.f90 #PS_MODULES = PS_MODULES = PSolver/Poisson_Solver.f90 #binaries_sources = binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis rism oneatom $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo #local_binaries = local_binaries = test_forces #scripts_sources = scripts_sources = NEB_driver.sh bigdft-tool #sub_dirs_bin = sub_dirs_bin = tools tools/bader # Additional sources. # ------------------ #if USE_BLACS #BLACS_MODULES = #else BLACS_MODULES = modules/blacs_fake.f90 sub_dirs_cuda = #sub_dirs_cuda = CUDA CUDA_SOURCES = #CUDA_SOURCES = CUDA/binding_s_gpu.c \ # CUDA/commonDef.cpp CUDA/commonDef.h \ # CUDA/fortran.c \ # CUDA/cudafct.cu \ # CUDA/locham.cu \ # CUDA/kernels_anasyn.hcu \ # CUDA/kernels_locpot.hcu \ # CUDA/kernels_kinetic.hcu \ # CUDA/kernels_compress.hcu \ # CUDA/GPUparameters.h \ # CUDA/structDef_anasyn.h \ # CUDA/structDef_locpot.h \ # CUDA/structDef_kinetic.h \ # CUDA/check_cuda.h \ # CUDA/read_conf_exception.h \ # CUDA/cpp_utils.h CUDA_CONV = convolutions/interface_cuda_fake.f90 #CUDA_CONV = convolutions/convolut_common_interface_cuda.f90 CUDA_MODULES = modules/cublas_fake.f90 #CUDA_MODULES = sub_dirs_ocl = #sub_dirs_ocl = OpenCL OCL_SOURCES = #OCL_SOURCES = \ # OpenCL/Stream.h OpenCL/Tool.h OpenCL/bench_lib.h \ # OpenCL/OpenCL_wrappers.c OpenCL/OpenCL_wrappers.h \ # OpenCL/MagicFilter.c OpenCL/MagicFilter.h \ # OpenCL/MagicFilter_Generator.cpp OpenCL/MagicFilter_Generator.h \ # OpenCL/Kinetic.c OpenCL/Kinetic.h \ # OpenCL/Kinetic_Generator.cpp OpenCL/Kinetic_Generator.h \ # OpenCL/Kinetic_k.h \ # OpenCL/Kinetic_k_Generator.cpp OpenCL/Kinetic_k_Generator.h \ # OpenCL/Wavelet.c OpenCL/Wavelet.h \ # OpenCL/Wavelet_Generator.cpp OpenCL/Wavelet_Generator.h \ # OpenCL/Uncompress.c OpenCL/Uncompress.h \ # OpenCL/Initialize.c OpenCL/Initialize.h \ # OpenCL/Profiling.c \ # OpenCL/Hamiltonian.c \ # OpenCL/Reduction.c OpenCL/Reduction.h \ # OpenCL/Reduction_Generator.cpp OpenCL/Reduction_Generator.h \ # OpenCL/Preconditioner.c \ # OpenCL/Density.c \ # OpenCL/dsfft.c \ # OpenCL/fft_generator_noshared.cpp \ # OpenCL/fft_noshared.c \ # OpenCL/fft_generator_helper.cpp \ # OpenCL/dsfft_generator.cpp OpenCL/fft_generator.h \ # OpenCL/Benchmark.c \ # OpenCL/Benchmark_Generator.cpp OpenCL/Benchmark_Generator.h OCL_CONV = convolutions/interface_ocl_fake.f90 #OCL_CONV = convolutions/convolut_common_interface_ocl.f90 DGEMMSY_SOURCES = dgemmsy/interface_dgemmsy_fake.f90 #DGEMMSY_SOURCES = dgemmsy/interface_dgemmsy.f90 \ # dgemmsy/dgemmsy.c dgemmsy/dgemmsy.h \ # dgemmsy/gemm_block_c.c dgemmsy/gemm_block_c.h \ # dgemmsy/patterns.c dgemmsy/patterns.h \ # dgemmsy/dgemmsy_utils.c dgemmsy/utils.h \ # dgemmsy/visitors.c dgemmsy/visitors.h #LIBXC_MODULES = modules/libxc_fake.f90 LIBXC_MODULES = sub_dirs_libconfig = #sub_dirs_libconfig = convolutions-c etsf_files = wavelib/etsf_fake.f90 #etsf_files = wavelib/plotting-etsf.f90 \ # wavelib/i-o-etsf.f90 #flush_files = lib/flush_fake.f90 flush_files = lib/flush.f90 #getarg_files = modules/get_command_argument_fake.f90 getarg_files = minima_hopping_sources = # Specific treatment for global (not distributed). #minima_hopping_sources = global global_SOURCES = # Should be global.f90, but see below. global_LDADD = $(top_builddir)/src/libbigdft.a -labinit $(top_builddir)/src/libdft_common.a -lxc -llapack -lblas # Hack to avoid global.f90 inclusion into make dist. am_global_OBJECTS = global.$(OBJEXT) global_LINK = $(FCLD) $(FCFLAGS) $(AM_CFLAGS) $(CFLAGS) $(global_LDFLAGS) \ $(LDFLAGS) -o $@ AM_FCFLAGS = -I. -Imodules -I$(top_builddir)/src/modules -IPSolver \ -I$(srcdir)/PSolver -I$(srcdir)/wavelib -I$(srcdir)/convolutions \ -I$(top_builddir)/libABINIT/src -I$(top_builddir)/libxc-1.1.0/src \ AM_CPPFLAGS = -I$(srcdir)/OpenCL -I$(srcdir)/CUDA -I$(srcdir)/modules -Imodules #AM_CFLAGS = -Wall -Werror -Wno-strict-aliasing AM_CFLAGS = mpi_source = MPIfake.f90 #mpi_source = #CONV_SOURCES = convolutions/combined_shrink_simple.f90 \ # convolutions/combined_grow_simple.f90 \ # convolutions/growshrink_hyb_simple.f90 \ # convolutions/convolut_ib_simple.f90 \ # convolutions/conv_per_simple.f90 \ # convolutions/convolut_simple_per.f90 \ # convolutions/convolut_simple_slab.f90 \ # convolutions/growshrink.f90 \ # convolutions/growshrink_hyb_common.f90 \ # convolutions/conv_per_common.f90 \ # convolutions/convolut_common_slab.f90 \ # convolutions/convolut_common_per.f90 \ # convolutions/convolut_new_per.f90 \ # convolutions/convolut_simple_per_k.f90 \ # convolutions/convolut_simple_slab_k.f90 \ # $(CUDA_CONV) $(OCL_CONV) CONV_SOURCES = convolutions/combined_shrink_optim.f90 \ convolutions/combined_grow_optim.f90 \ convolutions/growshrink_hyb_optim.f90 \ convolutions/convolut_ib_optim.f90 \ convolutions/conv_per_optim.f90 \ convolutions/convolut_optim_per.f90 \ convolutions/convolut_optim_slab.f90 \ convolutions/growshrink.f90 \ convolutions/growshrink_hyb_common.f90 \ convolutions/conv_per_common.f90 \ convolutions/convolut_common_slab.f90 \ convolutions/convolut_common_per.f90 \ convolutions/convolut_new_per.f90 \ convolutions/convolut_simple_per_k.f90 \ convolutions/convolut_simple_slab_k.f90 \ $(CUDA_CONV) $(OCL_CONV) #modules for types, interfaces and base variables modules_source = modules/base.f90 \ modules/defs.f90 \ modules/types.f90 \ modules/interfaces.f90 \ modules/input.f90 \ modules/xc.f90 \ modules/op2p_module.f90 \ modules/BigDFT_API.f90 \ modules/vdwcorrection.f90 \ $(CUDA_MODULES) \ $(LIBXC_MODULES) \ $(PS_MODULES) \ $(BLACS_MODULES) modules_objects = $(modules_source:.f90=.o) #objects which depends from module_types high_level = cluster.f90 \ init.f90 \ input_variables.f90 \ sumrho.f90 \ hpsiortho.f90 \ forces.f90 \ tail.f90 \ restart.f90 \ geometry.f90 \ davidson.f90 \ ConstrainedDavidson.f90 \ pdos.f90 \ sdcg.f90 \ bfgs.f90 \ lanczos_interface.f90 \ lanczos_base.f90 \ lanczos.f90 \ scfloop_API.f90 \ esatto.f90 \ tddft.f90 #objects which can be compiled only with module_base low_level = \ $(PS_SOURCES) \ init/atoms.f90 \ init/projectors.f90 \ init/ionicpot.f90 \ init/gridmanipulation.f90 \ init/gauprod.f90 \ init/denspotd.f90 \ init/logrid.f90 \ init/logrid_per.f90 \ init/inputguess.f90 \ init/gautowav.f90 \ init/eleconf.f90 \ init/pspconf.f90 \ init/ilocreg.f90 \ init/sysprop.f90 \ init/gaussians.f90 \ init/wfn_init.f90 \ wfn_opt/precond.f90 \ wfn_opt/orthogonality.f90 \ wfn_opt/diis.f90 \ wfn_opt/applyh.f90 \ wfn_opt/exctX.f90 \ wfn_opt/sic.f90 \ wfn_opt/precond_per_optim.f90 \ wfn_opt/precond_hyb.f90 \ wfn_opt/precond_slab.f90 \ wfn_opt/kernel_per_optim.f90 \ wfn_opt/kernel_slab_simple.f90 \ wfn_opt/coupling_matrix.f90 \ lib/fft/fft2d.f90 \ lib/lbfgs.f90 \ lib/bindings.c \ lib/bindingsf.f90 \ $(flush_files) \ $(etsf_files) \ wavelib/transwaves.f90 \ wavelib/scalprod.f90 \ wavelib/plotting.f90 \ wavelib/i-o.f90 \ wavelib/un-compress.f90 \ wavelib/razero.f90 \ wavelib/gauss_to_daub.f90 \ wavelib/daubisf.f90 \ profiling/time.f90 \ profiling/memoryestimator.f90 \ linear/cleanup.f90 \ linear/nullify.f90 \ linear/communicatetypes.f90 \ linear/filterModule.f90 \ linear/getLocBasis.f90 \ linear/applyHamiltonian.f90 \ linear/precondLinear.f90 \ linear/psitolocReg.f90 \ linear/locReg_orbitals.f90 \ linear/locReg_projectors.f90 \ linear/LinearForces.f90 \ linear/transposition.f90 \ linear/linearScaling.f90 \ linear/energyAndForces.f90 \ linear/convolutions.f90 \ linear/initAndUtils.f90 \ linear/sumrhoLinear.f90 \ linear/inputguessLinear.f90 \ linear/psitolocReg.f90 \ linear/orthonormality.f90 \ 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