Dear Dr Nick Sir, Thanks a lot for all your help.
I am curious about this Blas n lapack as I tested few of my examples in with two installations one with only lapack n onw with both lapack n Blas and I got similar results in terms of energies n E-k plots. Also, in manual it is not specified explicitly that one should only use either of the libraries. Few other people shared their arch.make earlier in mail archives in which they used both. Please clearify this confusion. Thanking you With Regards Ananya On 29 Jun 2017 1:31 a.m., "Nick Papior" <[email protected]> wrote: > 1. Only use _one_ of the LAPACK and BLAS libraries, do NOT specify two or > more. Only one library, and only once. > 2. NetCDF is not required. So no worries. > 3. Do not specify double libraries. > > As I said, otherwise it looks good. :) > > 2017-06-24 22:12 GMT+02:00 Ananya Rajpoot <[email protected]>: > >> Dear Dr Nick Sir, >> >> If both paths are given which is preferred for lapack n blas during >> installation? >> >> Regards >> Anaya >> >> On 25 Jun 2017 1:31 a.m., "Nick Papior" <[email protected]> wrote: >> >>> You shouldn't need to specify these variables (they are already defined >>> in COMP_LIBS) >>> >>> BLAS_LIBS=libsiestaBLAS.a >>> >>> LAPACK_LIBS=libsiestaLAPACK.a >>> >>> Otherwise, it looks ok. >>> >>> Also, please note that the 4.1 series is a beta release and if using the >>> beta release series it is imperative to keep using the updated versions >>> (currently the 4.1-b2 is released, and very soon the 4.1-b3 will be >>> released). >>> >>> See https://launchpad.net/siesta/+milestone/4.1-b3 for release dates. >>> >>> 2017-06-22 23:39 GMT+02:00 Ananya Rajpoot <[email protected]>: >>> >>>> 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 >>> >> > > > -- > Kind regards Nick >
