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 >>> >>
