Compilation and installation
Warning
This page is under construction
Obtaining the code
The code and pseudopotentials can be obtained upon request to the STATE developers.
Platform specific information can be found by following this link.
Prep
Let us first make the root directory for the STATE. In the home directory, type
$ mkdir STATE
Go to the STATE directory and create a directory as
$ cd STATE
$ mkdir gncpp
Pseudopotentials are stored in gncpp.
Obtain a set of pseudopotentials (usually named as gncpp.tgz) and unpack it under gncpp
Then create a source directory as
$ mkdir src
Compilation
Having obtained the source code, say state-5.6.10.tgz, unpack the source code under src as
$ gzip -dc state-5.6.10.tgz | tar xf -
or
$ tar zxf state-5.6.10.tgz
state-5.6.10/ contains the following file and directories:
README arch/ build/ src/ util/
Go to the source directory
$ cd state-5.6.10/src
make a symbolic link to make.arch as follows, e.g.
$ ln -s ../arch/make.arch.intel_smith make.arch
and edit make.arch according to your environment. Then type
$ make
You will get the executable STATE in the source directory.
For example, make.arch for the supercomputer (ohtaka) at ISSP, The University of Tokyo looks like:
F90 = mpiifort
LINKER = mpiifort
OMP = -qopenmp
OPT1 = -O1 -fp-model strict -axCORE-AVX2
OPT3 = -O3 -fp-model strict -axCORE-AVX2
FLAG = $(OMP) $(OPT1) -zero -fixed -extend_source -xHOST
FLAGS = $(OMP) $(OPT3) -zero -fixed -extend_source -xHOST
FLAGD = $(OMP) $(OPT3) -zero -fixed -extend_source -xHOST
FLAGNP = $(OPT3) -zero -fixed -extend_source -xHOST
DEBUG =
LIBS = -mkl=parallel
LAPACK =
INCLUDE = -I$(MKLROOT)/include/fftw
CPPDIR = /usr/bin
CPP = $(CPPDIR)/cpp -P -C -traditional
P_FLAGS = -D_INTEL_DAVIDSON_ -D_FFTW3_ -D_MKL_FFTW_ -D_TIMER_ -D_OPENMP_FUNC_ -D_TEST_
The make.arch for ohtaka with SCALAPACK looks like:
F90 = mpiifort
LINKER = mpiifort
OMP = -qopenmp
OPT1 = -O1 -fp-model strict -axCORE-AVX2
OPT3 = -O3 -fp-model strict -axCORE-AVX2
FLAG = $(OMP) $(OPT1) -zero -fixed -extend_source -xHOST
FLAGS = $(OMP) $(OPT3) -zero -fixed -extend_source -xHOST
FLAGD = $(OMP) $(OPT3) -zero -fixed -extend_source -xHOST
FLAGNP = $(OPT3) -zero -fixed -extend_source -xHOST
DEBUG =
LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core \
-liomp5 -pthread -lm
INCLUDE = -I ${MKLROOT}/include/fftw
CPPDIR = /usr/bin
CPP = $(CPPDIR)/cpp -P -traditional
P_FLAGS = -D_INTEL_DAVIDSON_ -D_FFTW3_ -D_MKL_FFTW_ -D_TIMER_ -D_OPENMP_FUNC_ -D_SCALAPACK_
To compile the utilities, go to the util directory, edit make.inc, and type :
$ make
Symbolic links to the utilities are created in the bin directory.
Use Intel Math Kernel Library Link Line Advisor to find recommended libries for Intel fortran.
Platform specific information
smith @ Morikawa group
First, make sure modules are loaded as appropriate. Type:
$ module avail
and you can see as follows:
1) intel/2020.2.254 2) intelmpi/2020.2.254
If not, type the following:
$ module load intel/2020.2.254
$ module load intelmpi/2020.2.254
Change the directory to STATE/src and copy the source code state-5.6.14.tgz from my directory, and unpack the source code there:
$ gzip -dc state-5.6.14.tgz | tar xf -
or
$ tar zxf state-5.6.14.tgz
state-5.6.14/ contains the following file and directories:
README arch/ build/ src/ util/
Go to the source directory:
$ cd state-5.6.14/src
make a symbolic link to make.arch as follows, e.g.
$ ln -s ../arch/make.arch.intel_smith make.arch
and edit make.arch according to your need. Then type
$ make
You will get the executable STATE in the source directory.
sb100 @ Morikawa group
As in the case of smith, make sure modules are loaded as appropriate. Type:
$ module avail
and you can see as follows:
1) intel/2021.2.0 2) intelmpi/2021.2.0
If not, type the following:
$ module load intel/2021.2.0
$ module load intelmpi/2021.2.0
Change the directory to STATE/src and copy the source code state-5.6.14.tgz from my directory, and unpack the source code there:
$ gzip -dc state-5.6.14.tgz | tar xf -
or
$ tar zxf state-5.6.14.tgz
state-5.6.14/ contains the following file and directories:
README arch/ build/ src/ util/
Go to the source directory:
$ cd state-5.6.14/src
make a symbolic link to make.arch as follows, e.g.
$ ln -s ../arch/make.arch.intel_sb100 make.arch
and edit make.arch according to your need. Then type
$ make
You will get the executable STATE in the source directory.
ohtaka @ ISSP
On ohtaka at ISSP, we have confirmed that the following modules can be used safely (see a note below):
1) oneapi_compiler/2023.0.0 2) oneapi_mkl/2023.0.0 3) openapi_mpi/2023.0.0
Change the directory to STATE/src and copy the source code state-5.6.14.tgz from my directory, and unpack the source code there:
$ gzip -dc state-5.6.14.tgz | tar xf -
or
$ tar zxf state-5.6.14.tgz
state-5.6.14/ contains the following file and directories:
README arch/ build/ src/ util/
Go to the source directory:
$ cd state-5.6.14/src
make a symbolic link to make.arch as follows, e.g.
$ ln -s ../arch/make.arch.intel_ohtaka_scalapack make.arch
and type
$ make
Warning
When running a code build with Intel MPI (oneapi_mpi/2023.0.0), set export FI_PROVIDER=psm3 in the job script, along with the modules used above.
SQUID @ Cybermedia Center, Osaka University
On SQUID at Cybermedia Center, Osaka University, we use the following modules:
BaseCPU
BasePy
Current default modules are BaseCPU/2023 and BasePy/2023. Type or write the following to use these modules
module load BaseCPU/2023
module load BasePy/2023
Loaded modules are followings:
1) inteloneAPI/2023.0 5) compiler/latest 9) dal/latest 13) mkl/latest 17) BaseCPU/2023(default)
2) tbb/latest 6) mpi/latest 10) inspector/latest 14) vtune/latest 18) python3/3.6
3) compiler-rt/latest 7) advisor/latest 11) intel_ipp_intel64/latest 15) debugger/latest 19) BasePy/2023(default)
4) oclfpga/latest 8) clck/latest 12) itac/latest 16) dpl/latest
Change the directory to STATE/src and copy the source code state-5.6.14.tgz from my directory, and unpack the source code there:
$ gzip -dc state-5.6.14.tgz | tar xf -
or
$ tar zxf state-5.6.14.tgz
state-5.6.14/ contains the following file and directories:
README arch/ build/ src/ util/
Go to the source directory:
$ cd state-5.6.14/src
make a symbolic link to make.arch as follows, e.g.
$ ln -s ../arch/make.arch.intel_squid make.arch
Then, type
$ make