Commit b75d3783 authored by Marco Govoni's avatar Marco Govoni

Bumped to v4.1.0

parent e57baf02
Pipeline #1551 passed with stages
in 13 minutes and 4 seconds
Change Log
==========
vX.X.X (XXXX/XX/XX)
v4.1.0 (2019/10/18)
-------------------
- Improved usability of client/server mode with `server_control`
......
......@@ -20,7 +20,7 @@ MODULE west_version
!
SAVE
!
CHARACTER (LEN=6) :: west_version_number = '4.0.0'
CHARACTER (LEN=6) :: west_version_number = '4.1.0'
CHARACTER (LEN=512) :: west_git_revision = 'unknown'
CHARACTER (LEN=512) :: west_forpy_path = 'unset'
TYPE(list) :: paths
......
......@@ -64,7 +64,7 @@ author = u'Marco Govoni'
# built documents.
#
# The short X.Y version.
version = '4.0.0'
version = '4.1.0'
# The full version, including alpha/beta/rc tags.
release = version
......
......@@ -13,7 +13,7 @@ Configure QuantumEspresso by running the ``configure`` script that comes with th
$ git clone -b 'qe-6.1.0' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git QEdir
$ cd QEdir
$ git clone -b 'v4.0.0' --single-branch --depth 1 http://greatfire.uchicago.edu/west-public/West.git West
$ git clone -b 'v4.1.0' --single-branch --depth 1 http://greatfire.uchicago.edu/west-public/West.git West
$ ./configure LD_LIBS="`python3-config --ldflags`"
.. note::
......
......@@ -8,7 +8,7 @@ Midway is the HPC cluster of the University of Chicago, maintained by UChicago's
.. code-block:: bash
$ ssh -XY <username>@midway.rcc.uchicago.edu
$ ssh -Y <username>@midway.rcc.uchicago.edu
Building WEST
~~~~~~~~~~~~~
......@@ -35,7 +35,7 @@ WEST executables can be compiled using the following script:
export SCALAPACK_LIBS=" -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group"
./configure --enable-parallel --with-scalapack --enable-openmp LD_LIBS="`python3-config --ldflags`"
make -j 8 pw
make -j 6 pw
cd West
make
......@@ -64,7 +64,7 @@ The following is an example executable script `run_west.sh` to run the `wstat.x`
module load intelmpi/5.1+intel-16.0 mkl/2017.up4 Anaconda3/5.1.0
export OMP_NUM_THREADS=$SLURM_CPUS_ON_NODE
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
NTASKS=$(($SLURM_NTASKS_PER_NODE * $SLURM_JOB_NUM_NODES))
mpirun -np $NTASKS ./wstat.x -i wstat.in > wstat.out
......
......@@ -8,7 +8,7 @@ Theta is a Cray XC40 located at Argonne National Laboratory, maintained by `ALCF
.. code-block:: bash
$ ssh -XY <username>@theta.alcf.anl.gov
$ ssh -Y <username>@theta.alcf.anl.gov
Building WEST
~~~~~~~~~~~~~
......@@ -22,13 +22,12 @@ WEST executables can be compiled using the following script:
module unload cray-libsci
module load cray-python/3.6.5.3
export CRAYPE_LINK_TYPE=dynamic
export LD_LIBRARY_PATH=/opt/python/3.6.5.3/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MKLROOT/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2018.0.128/linux/compiler/lib/intel64:$LD_LIBRARY_PATH
./configure MPIF90=ftn CC=cc --enable-openmp --with-scalapack=intel LD_LIBS="`python3-config --ldflags`" SCALAPACK_LIBS="${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group"
export LD_LIBRARY_PATH=/opt/python/3.6.5.3/lib:$LD_LIBRARY_PATH
./configure MPIF90=ftn CC=cc CXX=CC --enable-openmp=yes --enable-parallel=yes --enable-shared=yes --with-scalapack=intel SCALAPACK_LIBS="${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.so -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.so ${MKLROOT}/lib/intel64/libmkl_intel_thread.so ${MKLROOT}/lib/intel64/libmkl_core.so ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.so -Wl,--end-group" FFLAGS=" -xMIC-AVX512 -qopenmp -align array64byte -fp-model fast=2 -no-prec-div -assume byterecl" --with-hdf5=no CFLAGS=" -xMIC-AVX512" LDFLAGS=" -shared-intel -qopenmp" LD_LIBS="`python3-config --ldflags`"
make pw -j 16
......@@ -50,17 +49,29 @@ The following is an example executable script `run_west.sh` to run the `wstat.x`
$ cat run_west.sh
#!/bin/bash
#COBALT -n 2 -t 10 -q debug-cache-quad -A <project_name> -O WEST
#COBALT -n 2
#COBALT -t 00:20:00
#COBALT -q debug-cache-quad
#COBALT -A <project_name>
#COBALT -O WEST
MPIRANKS_PERNODE=64
MPIRANKS=$((COBALT_PARTSIZE * MPIRANKS_PERNODE))
NTHREADS=1
HT=1
module unload cray-libsci
module load cray-python/3.6.5.3
export CRAYPE_LINK_TYPE=dynamic
export LD_LIBRARY_PATH=/opt/python/3.6.5.3/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MKLROOT/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2018.0.128/linux/compiler/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/python/3.6.5.3/lib:$LD_LIBRARY_PATH
echo "Running Cobalt Job $COBALT_JOBID."
aprun -n 128 -N 64 -d 1 --cc depth -e OMP_NUM_THREADS=1 -j 1 ./wstat.x -i wstat.in > wstat.out
export OMP_NUM_THREADS=$NTHREADS
aprun -n $MPIRANKS -N $MPIRANKS_PERNODE -cc depth -d $NTHREADS -j $HT ./wstat.x -i wstat.in &> wstat.out
Make the script executable:
......
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