QMCPACK on Theta

Help Desk

Hours: 9:00am-5:00pm CT M-F
Email: support@alcf.anl.gov

Theta

Overview

QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems.

How to access QMCPACK

Prebuilt QMCPACK binaries are provided on Theta under /soft/applications/qmcpack in folder latest-release and current-develop. latest-release uses the latest release of QMCPACK and is recommended for production runs. current-develop uses the development branch which contains new features and bug fixes before the next release. As latest-release and current-develop are updated, all the old binaries are still accessible to users under the folder of year (2017,2018,2019). All the binaries are dynamically linked and require certain version of libraries to function properly. Please read the README file and load necessary modules. QMCPACK is heavily optimized for Xeon Phi processors by using the Structure-of-Array data layout and new algorithms. Please use the SoA binary whenever possible.

Using QMCPACK at ALCF

ALCF provides assistance with build instructions, compiling executables, submitting jobs, and providing prebuilt binaries. For questions, contact us at support@alcf.anl.gov.

If building your own QMCPACK is necessary, follow the instruction described below.

Building on Theta

This recipe is verified on Feb 20th 2019 with QMCPACK v3.6.0.

export CRAYPE_LINK_TYPE=dynamic
# Do not use cmake 3.9.1, it causes trouble with parallel HDF5.
module load cmake/3.11.4
module unload cray-libsci
module load cray-hdf5-parallel
module load gcc   # Make C++ 14 standard library available to the Intel compiler
export BOOST_ROOT=/soft/libraries/boost/1.64.0/intel
cmake -DENABLE_SOA=1 ..
make -j 24

<h2>Running QMCPACK jobs on Theta</h2>

<p>Below is an example of a submission script of running the binary qmcpack on Theta:</p>
 

<pre>
#!/bin/bash
#COBALT -q default
#COBALT -A YOUR_PROJECT
#COBALT -n 128
#COBALT -t 30
#COBALT -O dmc
#COBALT --attrs mcdram=cache:numa=quad

file_prefix=NiO-fcc-S8-dmc
exe=/soft/applications/qmcpack/latest-release/build_KNL_Intel_real_SoA/bin/qmcpack

NCORES=64
HT=1
NTHREADS=$((NCORES * HT))

aprun -n $COBALT_PARTSIZE -N 1 -cc depth -d $NTHREADS -j $HT $exe $file_prefix.xml &gt; $file_prefix.out</pre>

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