Commit b693cdac authored by Andrew Emerson's avatar Andrew Emerson
Browse files


parent b6ad4b60
......@@ -48,16 +48,24 @@ git clone
## 4. Compiling and installing the application
This distribution does not have a ```configure``` command. Instead you make
changes directly in the `````` file.
Check the __README.md__ file in the downloaded files since the
procedure varies from distribution to distribution.
Most distributions do not have a ```configure``` command. Instead you copy a __make.inc__
file from the __install__ directory, and modify that directly before running make.
A number of templates are available in the distribution:
- make.inc_x86-64
- make.inc_CRAY_PizDaint
- make.inc_POWER_DAVIDE
The second and third are particularly relevant in the PRACE infrastructure (ie. for CSCS
PizDaint and CINECA DAVIDE).
Run __make__ to see the options available. For the UEABS you should select the
pw program (the only module currently available)
make -f Makefile.gpu pw-gpu
In this example we are compiling with the Intel FORTRAN compiler so we
can use the Intel MKL version of Scalapack. Note also that in the
above it is assumed that the CUDA library has been installed in the
directory `/usr/local/cuda/7.0.1`.
make pw
The QE-GPU executable will appear in the directory `GPU/PW` and is called `pw-gpu.x`.
......@@ -100,57 +108,8 @@ A couple of examples for PRACE systems are given in the next section.
## 6. Examples
We now give a build and 2 run examples.
### Computer System: Cartesius GPU partition, SURFSARA.
#### Build
``` shell
tar zxvf espresso-5.4.0.tar.gz
cd espresso-5.4.0
tar zxvf 5.4.0.tar.gz
ln -s QE-GPU-5.4.0 GPU
cd GPU
module load mpi
module load mkl
module load cuda
./configure --enable-parallel --enable-openmp --with-scalapack=intel \
--enable-cuda --with-gpu-arch=sm_35 \
--with-cuda-dir=$CUDA_HOME \
--without-magma --with-phigemm
cd ..
make -f Makefile.gpu pw-gpu
#### Running
Cartesius uses the SLURM scheduler. An example batch script is given below,
``` shell
#SBATCH -N 6 --ntasks-per-node=16
#SBATCH -p gpu
#SBATCH -t 01:00:00
module load fortran mkl mpi/impi cuda
srun pw-gpu.x -input >job.out
You should create a file containing the above commands
(e.g. myjob.sub) and then submit to the batch system, e.g.
``` shell
sbatch myjob.sub
Please check the SURFSara documentation for more information on how to
use the batch system.
### Computer System: Marconi KNL partition (A2), Cineca
### Computer System: DAVIDE P100 cluster, cineca
#### Running
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