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 <[email protected]>: > 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" <[email protected]> > 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" <[email protected]> >> 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" <[email protected]> >>> 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" <[email protected]> >>>> 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
