Commit b693cdac authored by Andrew Emerson's avatar Andrew Emerson
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Update README_ACC.md

parent b6ad4b60
...@@ -48,16 +48,24 @@ git clone https://github.com/fspiga/qe-gpu.git ...@@ -48,16 +48,24 @@ git clone https://github.com/fspiga/qe-gpu.git
## 4. Compiling and installing the application ## 4. Compiling and installing the application
This distribution does not have a ```configure``` command. Instead you make Check the __README.md__ file in the downloaded files since the
changes directly in the ```make.inc``` file. 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
- make.inc_POWER_SUMMITDEV
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
``` ```
make pw
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`.
The QE-GPU executable will appear in the directory `GPU/PW` and is called `pw-gpu.x`. 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. ...@@ -100,57 +108,8 @@ A couple of examples for PRACE systems are given in the next section.
## 6. Examples ## 6. Examples
We now give a build and 2 run examples. We now give a build and 2 run examples.
### Computer System: Cartesius GPU partition, SURFSARA.
#### Build
``` shell
wget http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.4.0.tar.gz
tar zxvf espresso-5.4.0.tar.gz
cd espresso-5.4.0
wget https://github.com/fspiga/QE-GPU/archive/5.4.0.tar.gz
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=$CUDA_HOME \
--without-magma --with-phigemm
cd ..
make -f Makefile.gpu pw-gpu
```
#### Running
Cartesius uses the SLURM scheduler. An example batch script is given below,
``` shell
#!/bin/bash
#SBATCH -N 6 --ntasks-per-node=16
#SBATCH -p gpu
#SBATCH -t 01:00:00
module load fortran mkl mpi/impi cuda
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${SURFSARA_MKL_LIB}
srun pw-gpu.x -input pw.in >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 #### Running
......
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