Dear Dr Nick Thank u so much for clarification actually I was confused with this line "Only use _one_ of the LAPACK and BLAS libraries, do NOT specify two or more. Only one library, and only once."
Thank u Regards Ananya On 25 Jul 2017 1:30 a.m., "Nick Papior" <nickpap...@gmail.com> wrote: > The minimal siesta installation in serial requires these libraries: > > BLAS and LAPACK. > > The minimal siesta installation in parallel requires these libraries: > > BLAS and LAPACK and ScaLAPACK. > > > Please ensure that all libraries are present when compiling your desired > version. > > > 2017-07-23 2:05 GMT+02:00 Ananya Rajpoot <rajpootanaya1...@gmail.com>: > >> Dear Dr Nick, >> >> While installation of parallel version: >> >> I tried with only one of the libraries (only Blas or lapack) it is giving >> error during installation: >> >> In function `zlamov_': >> >> (.text+0x12c): undefined reference to `xerbla_' >> >> I searched on the net and it was written as this error arises when Blas >> is not there. >> >> Also, the serial version with lapack and parallel version with both >> libraries giving us nearly same results in terms of energies and E-plot. >> >> Kindly, clear this confusion. I will be highly obliged. >> >> With Regards >> Ananya >> >> On 23 Jul 2017 4:51 a.m., "Ananya Rajpoot" <rajpootanaya1...@gmail.com> >> wrote: >> >>> Dear Dr Nick, >>> >>> While installation of parallel version: >>> >>> I tried with only one of the libraries (only Blas or lapack) it is >>> giving error during installation. >>> >>> Also, the serial version with lapack and parallel version with both >>> libraries giving us nearly same results in terms of energies and E-plot. >>> >>> Kindly, clear this confusion. I will be highly obliged. >>> >>> With Regards >>> Ananya >>> >>> On 23 Jul 2017 3:57 a.m., "Ananya Rajpoot" <rajpootanaya1...@gmail.com> >>> wrote: >>> >>>> Dear Sir, >>>> >>>> I am thankful for your response. If you compiled using openmpi then >>>> kindly share your arch.make file. >>>> >>>> Thanking you >>>> >>>> Regards >>>> Ananya >>>> >>>> On 25 Jun 2017 1:33 a.m., "Uma Shankar Sharma" <ussharma...@gmail.com> >>>> wrote: >>>> >>>>> To installation siesta you can followed steps given below : >>>>> 1. Download Siesta from siesta website: >>>>> >>>>> 2. Unzip it in a permitted directory (For example HOME) and you obtain >>>>> the directory : siesta-x.x >>>>> 3. Run Following Commands: siesta-x.x is your version of siesta (i.e. >>>>> 4.1b) >>>>> > cd siesta-x.x/Obj >>>>> > sh ../Src/obj_setup.sh >>>>> > cd ../Src >>>>> > ./configure >>>>> > cp arch.make ../Obj >>>>> > cd ../Obj >>>>> > make >>>>> 4. You need to slightly change the content of one file. There is a >>>>> file named "test.mk" in both of your tests and obj/tests directories. >>>>> you must replace the ../../../ in the content of the file with >>>>> "/root/siesta-x.x/Obj" >>>>> >>>>> 5. In the tests directory (in both of your tests), enter make command >>>>> to exectue Makefile and run the tests. It takes long to run all the >>>>> tests. I hope it well be ok for you >>>>> Good luck >>>>> >>>>> On 24 Jun 2017 1:30 a.m., "Ananya Rajpoot" <rajpootanaya1...@gmail.com> >>>>> wrote: >>>>> >>>>>> Hello Siesta community >>>>>> >>>>>> I am a new user of Siesta. I recently installed Siesta-4.0 b1 version >>>>>> on my cluster. >>>>>> >>>>>> I am just curious that wether I have used correct arch.make file with >>>>>> correct libraries or not, hence I am requesting all of you to please >>>>>> verify >>>>>> the same. The arch.make file and library list are given below: >>>>>> >>>>>> Libraries : >>>>>> >>>>>> 1. gcc version 4.8.2 >>>>>> >>>>>> 2. openmpi version gcc64 1.6.5-with-gcc-4.8.2 >>>>>> >>>>>> 3. scalapack (openmpi/gcc/64/2.0.2) >>>>>> >>>>>> 4. blas (gcc/64/3.6.0) >>>>>> >>>>>> 5. blacs (openmpi/gcc/64/1.1patch03) >>>>>> >>>>>> Arch.make file : >>>>>> >>>>>> # >>>>>> >>>>>> # Copyright (C) 1996-2016 The SIESTA group >>>>>> >>>>>> # This file is distributed under the terms of the >>>>>> >>>>>> # GNU General Public License: see COPYING in the top directory >>>>>> >>>>>> # or http://www.gnu.org/copyleft/gpl.txt. >>>>>> >>>>>> # See Docs/Contributors.txt for a list of contributors. >>>>>> >>>>>> # >>>>>> >>>>>> .SUFFIXES: >>>>>> >>>>>> .SUFFIXES: .f .F .o .a .f90 .F90 >>>>>> >>>>>> SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown >>>>>> >>>>>> CC=mpicc >>>>>> >>>>>> FPP= >>>>>> >>>>>> FPP_OUTPUT= >>>>>> >>>>>> FC=mpif90 >>>>>> >>>>>> RANLIB=ranlib >>>>>> >>>>>> SYS=nag >>>>>> >>>>>> SP_KIND=4 >>>>>> >>>>>> DP_KIND=8 >>>>>> >>>>>> KINDS=$(SP_KIND) $(DP_KIND) >>>>>> >>>>>> FFLAGS=-g -O2 >>>>>> >>>>>> FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT >>>>>> >>>>>> LDFLAGS= >>>>>> >>>>>> ARFLAGS_EXTRA= >>>>>> >>>>>> FCFLAGS_fixed_f= >>>>>> >>>>>> FCFLAGS_free_f90= >>>>>> >>>>>> FPPFLAGS_fixed_F= >>>>>> >>>>>> FPPFLAGS_free_F90= >>>>>> >>>>>> BLAS_LIBS=libsiestaBLAS.a >>>>>> >>>>>> LAPACK_LIBS=libsiestaLAPACK.a >>>>>> >>>>>> BLACS_LIBS=/blacs/openmpi/gcc/1.1patch03/lib64/libblacs.a >>>>>> >>>>>> SCALAPACK_LIBS=/scalapack/openmpi/gcc/2.0.2/lib64/libscalapack.a >>>>>> >>>>>> COMP_LIBS=libsiestaLAPACK.a libsiestaBLAS.a >>>>>> >>>>>> NETCDF_LIBS= >>>>>> >>>>>> NETCDF_INTERFACE= >>>>>> >>>>>> LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) >>>>>> $(NETCDF_LIBS) >>>>>> >>>>>> #SIESTA needs an F90 interface to MPI >>>>>> >>>>>> #This will give you SIESTA's own implementation >>>>>> >>>>>> #If your compiler vendor offers an alternative, you may change >>>>>> >>>>>> #to it here. >>>>>> >>>>>> MPI_INTERFACE=libmpi_f90.a >>>>>> >>>>>> MPI_INCLUDE=. >>>>>> >>>>>> #Dependency rules are created by autoconf according to whether >>>>>> >>>>>> #discrete preprocessing is necessary or not. >>>>>> >>>>>> .F.o: >>>>>> >>>>>> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< >>>>>> >>>>>> .F90.o: >>>>>> >>>>>> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< >>>>>> >>>>>> .f.o: >>>>>> >>>>>> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< >>>>>> >>>>>> .f90.o: >>>>>> >>>>>> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $< >>>>>> >>>>>> Please anyone just verify so that I can proceed furthur. >>>>>> >>>>>> Thanks to all >>>>>> >>>>>> Regards >>>>>> >>>>>> Ananya >>>>>> >>>>> > > > -- > Kind regards Nick >
