LCPQ
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qp2
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OpenMP nested merged

This commit is contained in:
Anthony Scemama 2021-11-29 10:39:34 +01:00
parent 3d3751fc78
commit 4318b0a04b
25 changed files with 386 additions and 374 deletions
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122
INSTALL.rst
View File

@ -2,9 +2,9 @@
Installation
============
The |qp| can be downloaded on GitHub as an `archive
<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
repository <https://github.com/LCPQ/quantum_package>`_.
|qp| can be downloaded on GitHub as an `archive
<https://github.com/QuantumPackage/qp2/releases>`_ or as a `git
repository <https://github.com/QuantumPackage/qp2>`_.
.. code:: bash
@ -19,16 +19,16 @@ Before anything, go into your :file:`quantum_package` directory and run
This script will create the :file:`quantum_package.rc` bash script, which
sets all the environment variables required for the normal operation of the
*Quantum Package*. It will also initialize the git submodules that are
sets all the environment variables required for the normal operation of
|qp|. It will also initialize the git submodules that are
required, and tell you which external dependencies are missing and need to be
installed. The required dependencies are located in the
`external/qp2-dependencies` directory, such that once QP is configured the
`external/qp2-dependencies` directory, such that once |qp| is configured the
internet connection is not needed any more.
When all dependencies have been installed, (the :command:`configure` will
inform you) source the :file:`quantum_package.rc` in order to load all
environment variables and compile the |QP|.
inform you what is missing) source the :file:`quantum_package.rc` in order to
load all environment variables and compile |QP|.
Now all the requirements are met, you can compile the programs using
@ -37,6 +37,15 @@ Now all the requirements are met, you can compile the programs using
make
Installation of dependencies via a Conda environment
====================================================
.. code:: bash
conda env create -f qp2.yml

Requirements
============
@ -64,8 +73,8 @@ architecture. Modify it if needed, and run :command:`configure` with
.. code:: bash
cp ./config/gfortran.example config/gfortran.cfg
./configure -c config/gfortran.cfg
cp ./config/gfortran.example config/gfortran_avx.cfg
./configure -c config/gfortran_avx.cfg
.. note::
@ -86,45 +95,33 @@ The command is to be used as follows:
.. code:: bash
./configure --install=<package>
./configure -i <package>
The following packages are supported by the :command:`configure` installer:
* ninja
* irpf90
* zeromq
* f77zmq
* gmp
* ocaml (:math:`\approx` 5 minutes)
* ezfio
* docopt
* resultsFile
* bats
* zlib
Example:
.. code:: bash
./configure -i ezfio
./configure -i ninja
.. note::
When installing the ocaml package, you will be asked the location of where
it should be installed. A safe option is to enter the path proposed by the
|QP|:
QP>> Please install it here: /your_quantum_package_directory/bin
So just enter the proposition of the |QP| and press enter.
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
If the :command:`configure` executable does not succeed to install a specific
dependency, there are some proposition of how to download and install the
minimal dependencies to compile and use the |QP|.
If the :command:`configure` executable does not succeed in installing a specific
dependency, you should try to install the dependency on your system by yourself.
Before doing anything below, try to install the packages with your package manager
(:command:`apt`, :command:`yum`, etc).
@ -149,11 +146,11 @@ IRPF90
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
to Parameters (IRP) method.
If you have *pip* for Python2, you can do
If you have *pip* for Python2, you can do
.. code:: bash
python2 -m pip install --user irpf90
python3 -m pip install --user irpf90
Otherwise,
@ -262,53 +259,6 @@ With Debian or Ubuntu, you can use
sudo apt install libgmp-dev
libcap
------
Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
* Download the latest version of libcap here:
`<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
the following command
.. code:: bash
prefix=$QP_ROOT make install
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install libcap-dev
Bubblewrap
----------
Bubblewrap is an unprivileged sandboxing tool.
* Download Bubblewrap here:
`<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`bubblewrap-*` directory and run
the following commands
.. code:: bash
./configure --prefix=$QP_ROOT && make -j 8
make install-exec-am
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install bubblewrap
OCaml
@ -327,7 +277,7 @@ OCaml
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
and move it in the :file:`${QP_ROOT}/external` directory
* If you use OCaml only with the |qp|, you can install the OPAM directory
* If you use OCaml only with |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
@ -352,14 +302,14 @@ OCaml
.. code:: bash
opam init --comp=4.07.1
opam init --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`
If the installation fails because of bwrap, you can initialize opam using:
.. code:: bash
opam init --disable-sandboxing --comp=4.07.1
opam init --disable-sandboxing --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`
* Install the required external OCaml libraries
@ -369,17 +319,6 @@ OCaml
opam install ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt
EZFIO
-----
*EZFIO* is the Easy Fortran Input/Output library generator.
* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
the downloaded archive in the :file:`${QP_ROOT}/external` directory
* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
Docopt
------
@ -406,7 +345,7 @@ resultsFile
*resultsFile* is a Python package to extract data from output files of quantum chemistry
codes.
If you have *pip* for Python3, you can do
If you have *pip* for Python3, you can do
.. code:: bash
@ -414,3 +353,4 @@ If you have *pip* for Python3, you can do

63
config/ifort_2019_avx.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

64
config/ifort_2019_avx_mpi.cfg Normal file
View File

@ -0,0 +1,64 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_rome.cfg → config/ifort_2019_rome.cfg
View File

@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################

63
config/ifort_2019_sse4.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

64
config/ifort_2019_sse4_mpi.cfg Normal file
View File

@ -0,0 +1,64 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

63
config/ifort_2019_xHost.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_MAX_ACT -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
config/ifort_avx.cfg → config/ifort_2021_avx.cfg
View File

@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_MAX_ACT
# Global options
################

2
config/ifort_avx_mpi.cfg → config/ifort_2021_avx_mpi.cfg
View File

@ -9,7 +9,7 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_MAX_ACT
# Global options
################

2
config/ifort.cfg → config/ifort_2021_sse4.cfg
View File

@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_MAX_ACT
# Global options
################

2
config/ifort_mpi.cfg → config/ifort_2021_sse4_mpi.cfg
View File

@ -9,7 +9,7 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_MAX_ACT
# Global options
################

2
config/ifort_xHost.cfg → config/ifort_2021_xHost.cfg
View File

@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL
IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_MAX_ACT
# Global options
################

66
config/ifort_debug.cfg
View File

@ -1,66 +0,0 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

12
scripts/verif_omp/check_actual_setup.sh
View File

@ -1,12 +0,0 @@
#!/bin/sh
# go in qp2/src/fci to run check_omp_actual_setup
# to see if we can run in parallel an omp section in another one
echo ""
echo "Please wait..."
echo ""
cd ../../src/fci
ninja || echo "Please recompile from the root"
echo ""
./check_omp_actual_setup
cd ../../scripts/verif_omp

0
scripts/verif_omp/check_omp_v2.f90 → scripts/verif_omp/check_omp.f90
View File

2
scripts/verif_omp/check_required_setup.sh
View File

@ -9,7 +9,7 @@ then
else
$1 --version > /dev/null \
&& $1 -O0 -fopenmp check_omp_v2.f90 \
&& $1 -O0 -fopenmp check_omp.f90 \
&& ./a.out | tail -n 1

2
scripts/verif_omp/study_omp.sh
View File

@ -20,7 +20,7 @@ echo "1 2 3" >> $FILE
for comp in $list_comp
do
$comp --version > /dev/null \
&& $comp -O0 -fopenmp check_omp_v2.f90 \
&& $comp -O0 -fopenmp check_omp.f90 \
&& echo $(./a.out | grep "Tests:" | cut -d ":" -f2- ) $(echo " : ") $($comp --version | head -n 1) >> $FILE
done

4
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -288,7 +288,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call write_int(6,nproc_target,'Number of threads for PT2')
call write_double(6,mem,'Memory (Gb)')
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
print '(A)', '========== ======================= ===================== ===================== ==========='
@ -315,7 +315,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
print '(A)', '========== ======================= ===================== ===================== ==========='

6
src/cipsi/slave_cipsi.irp.f
View File

@ -4,7 +4,7 @@ subroutine run_slave_cipsi
! Helper program for distributed parallelism
END_DOC
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
distributed_davidson = .False.
read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson
@ -171,9 +171,9 @@ subroutine run_slave_main
call write_double(6,(t1-t0),'Broadcast time')
!---
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
call davidson_slave_tcp(0)
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
print *, mpi_rank, ': Davidson done'
!---

3
src/davidson/davidson_parallel.irp.f
View File

@ -508,8 +508,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
endif
!call omp_set_max_active_levels(5)
call set_multiple_levels_omp()
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()

3
src/davidson/davidson_parallel_csf.irp.f
View File

@ -464,8 +464,7 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
print *, irp_here, ': Failed in zmq_set_running'
endif
!call omp_set_max_active_levels(4)
call set_multiple_levels_omp()
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()

3
src/davidson/davidson_parallel_nos2.irp.f
View File

@ -464,8 +464,7 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
print *, irp_here, ': Failed in zmq_set_running'
endif
!call omp_set_max_active_levels(4)
call set_multiple_levels_omp()
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()

6
src/dressing/run_dress_slave.irp.f
View File

@ -72,7 +72,7 @@ subroutine run_dress_slave(thread,iproce,energy)
provide psi_energy
ending = dress_N_cp+1
ntask_tbd = 0
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
@ -84,7 +84,7 @@ subroutine run_dress_slave(thread,iproce,energy)
zmq_socket_push = new_zmq_push_socket(thread)
integer, external :: connect_to_taskserver
!$OMP CRITICAL
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
print *, irp_here, ': Unable to connect to task server'
stop -1
@ -296,7 +296,7 @@ subroutine run_dress_slave(thread,iproce,energy)
!$OMP END CRITICAL
!$OMP END PARALLEL
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
! do i=0,dress_N_cp+1
! call omp_destroy_lock(lck_sto(i))
! end do

174
src/fci/check_omp_actual_setup.irp.f
View File

@ -1,174 +0,0 @@
program check_omp_actual_setup
use omp_lib
implicit none
integer :: accu, accu2
integer :: s, n_setting
logical :: verbose, test_versions
logical, allocatable :: is_working(:)
verbose = .True.
test_versions = .False.
n_setting = 4
allocate(is_working(n_setting))
is_working = .False.
! set the number of threads
call omp_set_num_threads(2)
do s = 1, n_setting
accu = 0
accu2 = 0
call omp_set_max_active_levels(1)
call omp_set_nested(.False.)
if (s==1) then
call set_multiple_levels_omp()
elseif (s==2) then
call omp_set_max_active_levels(5)
elseif (s==3) then
call omp_set_nested(.True.)
else
call omp_set_nested(.True.)
call omp_set_max_active_levels(5)
endif
! Level 1
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 1:',omp_get_num_threads()
endif
! Level 2
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 2:',omp_get_num_threads()
endif
! Level 3
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 3:',omp_get_num_threads()
endif
call check_omp_in_subroutine(accu2)
! Level 4
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 4:',omp_get_num_threads()
endif
!$OMP ATOMIC
accu = accu + 1
!$OMP END ATOMIC
!$OMP END PARALLEL
!$OMP END PARALLEL
!$OMP END PARALLEL
!$OMP END PARALLEL
if (verbose) then
print*,'Setting:',s,'accu=',accu
print*,'Setting:',s,'accu2=',accu2
endif
if (accu == 16 .and. accu2 == 16) then
is_working(s) = .True.
endif
enddo
if (verbose) then
if (is_working(2)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Please use the irpf90 flags -DSET_MAX_ACT in qp2/config/${compiler_name}.cfg'
elseif (is_working(3)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_nested(.True.)'
print*,''
print*,'Please use the irpf90 flag -DSET_NESTED in qp2/config/${compiler_name}.cfg'
elseif (is_working(4)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_nested(.True.)'
print*,'+'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Please use the irpf90 flags -DSET_NESTED -DSET_MAX_ACT in qp2/config/${compiler_name}.cfg'
else
print*,'The parallelization on multiple levels does not work with:'
print*,'call omp_set_max_active_levels(5)'
print*,'or'
print*,'call omp_set_nested(.True.)'
print*,'or'
print*,'call omp_set_nested(.True.)'
print*,'+'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Try an other compiler and good luck...'
endif
if (is_working(1)) then
print*,''
print*,'=========================================================='
print*,'Your actual set up works for parallelization with 4 levels'
print*,'=========================================================='
print*,''
else
print*,''
print*,'==================================================================='
print*,'Your actual set up does not work for parallelization with 4 levels'
print*,'Please look at the previous messages to understand the requirements'
print*,'==================================================================='
print*,''
endif
endif
! List of working flags
if (test_versions) then
print*,is_working(2:4)
endif
! IRPF90_FLAGS
if (is_working(2)) then
print*,'-DSET_MAX_ACT'
elseif (is_working(3)) then
print*,'-DSET_NESTED'
elseif (is_working(4)) then
print*,'-DSET_MAX_ACT -DSET_NESTED'
else
print*,'ERROR'
endif
end
subroutine check_omp_in_subroutine(accu2)
implicit none
integer, intent(inout) :: accu2
!$OMP PARALLEL
!$OMP ATOMIC
accu2 = accu2 + 1
!$OMP END ATOMIC
!$OMP END PARALLEL
end

28
src/utils/set_multiple_levels_omp.irp.f
View File

@ -1,16 +1,26 @@
subroutine set_multiple_levels_omp()
subroutine set_multiple_levels_omp(activate)
! Doc : idk
BEGIN_DOC
! If true, activate OpenMP nested parallelism. If false, deactivate.
END_DOC
implicit none
logical, intent(in) :: activate
IRP_IF SET_MAX_ACT
!print*,'SET_MAX_ACT: True, call omp_set_max_active_levels(5)'
if (activate) then
call omp_set_max_active_levels(5)
IRP_ENDIF
IRP_IF SET_NESTED
!print*,'SET_NESTED: True, call omp_set_nested(.True.)'
call omp_set_nested(.True.)
IRP_ENDIF
IRP_IF SET_NESTED
call omp_set_nested(.True.)
IRP_ENDIF
else
call omp_set_max_active_levels(1)
IRP_IF SET_NESTED
call omp_set_nested(.False.)
IRP_ENDIF
end if
end