>Did you replace the arch.make file with the parallel version of it or not?
>In some versions you must use "enable mpi" command in order to enable the
parallel version of SIESTA.
As far as I know (and tried two years ago), defining MPI_INTERFACE and
MPI_INCLUDE will enable MPI for siesta. What is that "enable mpi"?
>Try and add a "." to the MPI_INCLUDE variable in the arch.make file.
It is there, but still get the same error
[root@rocks7 spar]# grep MPI_INCLUDE arch.make
MPI_INCLUDE=.
[root@rocks7 spar]# make
Compilation architecture to be used: x86_64-unknown-linux-gnu--unknown
If this is not what you want, create the right
arch.make file using the models in Src/Sys
Hit ^C to abort...
(cd FoX; touch arch.make ; \
CONFIGURE="/share/apps/chem/siesta-4.0/Src/FoX/configure"; \
$CONFIGURE VPATH="/share/apps/chem/siesta-4.0/Src/FoX" \
FC="mpifort" FCFLAGS="-g -Os" \
--enable-wcml || false )
checking build system type... x86_64-unknown-linux-gnu
checking host system type... x86_64-unknown-linux-gnu
checking for linker flag to name executables... -o
checking for Fortran compiler default output file name... conftest
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... yes
checking whether mpifort accepts -g... yes
checking for Fortran flag needed to allow free-form source for .f90
suffix... none
checking for gcc... gcc
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking for fixed form Fortran preprocessor features... done.
checking whether mpifort compiles programs with cpp directives... yes
checking whether mpifort accepts -D... yes
checking whether mpifort accepts -I... yes
checking whether mpifort fulfils requested features... yes
checking preprocessing mode we may therefore use... direct
checking for Fortran flag needed to allow free-form preprocessed source for
.F90 suffix... none
checking for ranlib... ranlib
configure: Could not determine type of compiler
checking for kind number produced by kind(1.0)... 4
checking for kind number produced by kind(1.0d0)... 8
checking for kind number produced by selected_real_kind(6,34)... 4
checking for kind number produced by selected_real_kind(15,300)... 8
checking how to compile a call to FLUSH... default
checking how to compile a call to ABORT... default
checking for EOR character used by mpifort... LF
checking for ASSOCIATED in restricted expression bug... no
checking for a BSD-compatible install... /usr/bin/install -c
checking for a thread-safe mkdir -p... /usr/bin/mkdir -p
checking for flag to alter module search path... -I
checking for suffix of module files... mod
checking whether module filenames are uppercased... no
configure: creating ./config.status
config.status: creating arch.make
config.status: creating FoX-config
(cd FoX; make )
make[1]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX'
mkdir -p objs/lib objs/finclude
(cd fsys; make VPATH=/share/apps/chem/siesta-4.0/Src/FoX/fsys)
make[2]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX/fsys'
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_abort_flush.F90
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_array_str.F90
mpifort -c -g -Os
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_realtypes.f90
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_format.F90
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_parse_input.F90
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_string.F90
mpifort -c -g -Os -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/fsys/fox_m_fsys_string_list.F90
==> Creating libFoX_fsys.a with fox_m_fsys_abort_flush.o
fox_m_fsys_array_str.o fox_m_fsys_format.o fox_m_fsys_parse_input.o
fox_m_fsys_string.o fox_m_fsys_string_list.o fox_m_fsys_realtypes.o
cp -p libFoX_fsys.a /share/apps/chem/siesta-4.0/spar/FoX/objs/lib
for i in *.mod; do \
cp -p $i /share/apps/chem/siesta-4.0/spar/FoX/objs/finclude;
done
make[2]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX/fsys'
(cd utils; make VPATH=/share/apps/chem/siesta-4.0/Src/FoX/utils)
make[2]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX/utils'
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/utils/fox_m_utils_mtprng.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/utils/fox_m_utils_uuid.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/utils/fox_m_utils_uri.F90
mpifort -c -g -Os -I../objs/finclude
/share/apps/chem/siesta-4.0/Src/FoX/utils/FoX_utils.f90
==> Creating libFoX_utils.a with FoX_utils.o fox_m_utils_mtprng.o
fox_m_utils_uuid.o fox_m_utils_uri.o
cp -p libFoX_utils.a /share/apps/chem/siesta-4.0/spar/FoX/objs/lib
for i in *.mod; do \
cp -p $i /share/apps/chem/siesta-4.0/spar/FoX/objs/finclude;
done
make[2]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX/utils'
(cd common; make VPATH=/share/apps/chem/siesta-4.0/Src/FoX/common)
make[2]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX/common'
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_charset.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_content_model.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_error.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_namecheck.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_element.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_attrs.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_buffer.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_entities.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_notations.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_struct.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_namespaces.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_elstack.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/m_common_io.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/common/FoX_common.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF
/share/apps/chem/siesta-4.0/Src/FoX/common/m_common_entity_expand.F90
==> Creating libFoX_common.a with m_common_attrs.o m_common_buffer.o
m_common_charset.o m_common_namespaces.o m_common_error.o
m_common_elstack.o m_common_io.o FoX_common.o m_common_namecheck.o
m_common_entities.o m_common_notations.o m_common_element.o
m_common_struct.o m_common_entity_expand.o m_common_content_model.o
cp -p libFoX_common.a /share/apps/chem/siesta-4.0/spar/FoX/objs/lib
for i in *.mod; do \
cp -p $i /share/apps/chem/siesta-4.0/spar/FoX/objs/finclude;
done
make[2]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX/common'
(cd wxml; make VPATH=/share/apps/chem/siesta-4.0/Src/FoX/wxml)
make[2]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX/wxml'
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wxml/m_wxml_escape.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wxml/m_wxml_core.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wxml/m_wxml_overloads.F90
mpifort -c -g -Os -I../objs/finclude
/share/apps/chem/siesta-4.0/Src/FoX/wxml/FoX_wxml.f90
==> Creating libFoX_wxml.a with m_wxml_escape.o m_wxml_core.o
m_wxml_overloads.o FoX_wxml.o
ar cru libFoX_wxml.a m_wxml_escape.o m_wxml_core.o m_wxml_overloads.o
FoX_wxml.o
ranlib libFoX_wxml.a
cp -p libFoX_wxml.a /share/apps/chem/siesta-4.0/spar/FoX/objs/lib
for i in *.mod; do \
cp -p $i /share/apps/chem/siesta-4.0/spar/FoX/objs/finclude; done
make[2]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX/wxml'
(cd wcml; make VPATH=/share/apps/chem/siesta-4.0/Src/FoX/wcml)
make[2]: Entering directory `/share/apps/chem/siesta-4.0/spar/FoX/wcml'
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_stml.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_coma.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_metadata.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_core.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_geometry.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_lattice.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_lists.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_molecule.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_parameter.F90
mpifort -c -g -Os -I../objs/finclude -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
-DFC_EOR_LF /share/apps/chem/siesta-4.0/Src/FoX/wcml/m_wcml_property.F90
mpifort -c -g -Os -I../objs/finclude
/share/apps/chem/siesta-4.0/Src/FoX/wcml/FoX_wcml.f90
==> Creating libFoX_wcml.a with FoX_wcml.o m_wcml_coma.o m_wcml_core.o
m_wcml_stml.o m_wcml_parameter.o m_wcml_property.o m_wcml_metadata.o
m_wcml_lattice.o m_wcml_geometry.o m_wcml_molecule.o m_wcml_lists.o
cp -p libFoX_wcml.a /share/apps/chem/siesta-4.0/spar/FoX/objs/lib ;
for i in *.mod ; do \
cp -p $i /share/apps/chem/siesta-4.0/spar/FoX/objs/finclude; done
make[2]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX/wcml'
if test -d examples; then (cd examples; make
VPATH=/share/apps/chem/siesta-4.0/Src/FoX/examples) fi
make[1]: Leaving directory `/share/apps/chem/siesta-4.0/spar/FoX'
==> Incorporating information about present compilation (compiler and flags)
make[1]: Entering directory `/share/apps/chem/siesta-4.0/spar'
mpifort -c -g -Os `FoX/FoX-config --fcflags` -DMPI -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT compinfo.F90
make[1]: Leaving directory `/share/apps/chem/siesta-4.0/spar'
(cd fdf ; make "VPATH=/share/apps/chem/siesta-4.0/Src/fdf" \
"FPPFLAGS=-DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT" \
"FFLAGS=-g -Os" module )
make[1]: Entering directory `/share/apps/chem/siesta-4.0/spar/fdf'
In fdf, INCFLAGS is: -I/share/apps/chem/siesta-4.0/Src/fdf -I../
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT
/share/apps/chem/siesta-4.0/Src/fdf/iso_fortran_env.F90
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT
/share/apps/chem/siesta-4.0/Src/fdf/prec.F90
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT
/share/apps/chem/siesta-4.0/Src/fdf/utils.F90
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT
/share/apps/chem/siesta-4.0/Src/fdf/io_fdf.F90
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT
/share/apps/chem/siesta-4.0/Src/fdf/parse.F90
mpifort -c -g -Os -I/share/apps/chem/siesta-4.0/Src/fdf -I../ -DMPI
-DFC_HAVE_FLUSH -DFC_HAVE_ABORT /share/apps/chem/siesta-4.0/Src/fdf/fdf.F90
/share/apps/chem/siesta-4.0/Src/fdf/fdf.F90:498.10:
use mpi_siesta
1
Fatal Error: Can't open module file 'mpi_siesta.mod' for reading at (1): No
such file or directory
make[1]: *** [fdf.o] Error 1
make[1]: Leaving directory `/share/apps/chem/siesta-4.0/spar/fdf'
make: *** [libfdf.a] Error 2
[root@rocks7 spar]#
Regards,
Mahmood
