I have recently installed SIESTA v.4.1.5 in ubuntu 22.04 LTS without any error. But, it's taking a very large time for the same SCF calculations done in past.
Does this issue occur due to versions of libraries or compilers?
Please suggest some solution. I have attached arch.make file here.
#
# 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--Gfortran
FPP=
FPP_OUTPUT=
FC=mpif90
CC=mpicc
RANLIB=echo
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
# Add any other sensible compilation flags here
FFLAGS=-g -O2 -fallow-argument-mismatch
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DGRID_DP -DPHI_GRID_SP
LDFLAGS= -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi -L//usr/lib/x86_64-linux-gnu/
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
INCFLAGS= -I/usr/include -I.
BLAS_LIBS= -lblas
LAPACK_LIBS= -llapack
BLACS_LIBS=
SCALAPACK_LIBS=/usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so
NETCDF_LIBS=-lnetcdff -lnetcdf
NETCDF_INTERFACE=libnetcdf_f90.a
COMP_LIBS += libncdf.a libfdict.a
FPPFLAGS += -DNCDF -DNCDF_4
#FPPFLAGS += -DSIESTA__ELPA -I/usr/local/include/elpa-2017.11.001/modules -I/usr/local/include/elpa-2017.11.001/elpa
LIBS= $(NETCDF_LIBS) $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) -lhdf5_fortran -lhdf5 -lz
#LIBS += -L/usr/local/lib -lelpa
#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) $<
export OMP_NUM_THREADS=1
before you start SIESTA running? $\endgroup$