Build script for Titan, including amd. Some issues still remain.

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6718 e5b18d87-469d-4833-9cc0-8cdfa06e9491

config/build_titan.sh

@@ -0,0 +1,82 @@
+#!/bin/bash
+
+################################################################
+## * This script builds available configurations of QMCPACK   ##
+##   on Titan, Oak Ridge National Lab.                        ##
+##                                                            ##
+## * Execute this script in trunk/                            ##
+##   ./config/build_titan.sh                                  ##
+##                                                            ##
+## (c) Scientific Computing Group, NCCS, ORNL.                ##
+## Last modified: Jan 28, 2016                                ##
+################################################################
+
+
+# Load required modules (assuming default settings have not been modified)
+source $MODULESHOME/init/bash
+if (echo $LOADEDMODULES | grep -q pgi)
+then
+module unload PrgEnv-pgi
+fi
+if (echo $LOADEDMODULES | grep -q cuda)
+then
+module unload cudatoolkit
+fi
+module load PrgEnv-gnu
+module load cray-hdf5
+module load fftw
+module load boost
+module load subversion
+module load cmake3
+
+
+# Set environment variables
+export FFTW_HOME=$FFTW_DIR/..
+
+
+# Set cmake variables, shared for cpu builds
+CMAKE_FLAGS="-D QMC_INCLUDE=/sw/xk7/amdlibm/include \
+             -D QMC_EXTRA_LIBS=/sw/xk7/amdlibm/lib/static/libamdlibm.a"
+
+
+# Configure and build cpu real
+echo ""
+echo ""
+echo "building qmcpack for cpu real"
+mkdir build_cpu_real
+cd build_cpu_real
+cmake $CMAKE_FLAGS .. 
+make -j 32
+cd ..
+ln -s ./build_cpu_real/bin/qmcapp ./qmcapp_cpu_real
+
+
+# Configure and build cpu complex
+echo ""
+echo ""
+echo "building qmcpack for cpu complex"
+mkdir build_cpu_comp
+cd build_cpu_comp
+cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS .. 
+make -j 32
+cd ..
+ln -s ./build_cpu_comp/bin/qmcapp ./qmcapp_cpu_comp
+
+
+# load cuda toolkit for gpu build
+module load cudatoolkit
+
+
+# Configure and build gpu real
+echo ""
+echo ""
+echo "building qmcpack for gpu real"
+mkdir build_gpu_real
+cd build_gpu_real
+cmake -DQMC_CUDA=1 .. 
+make -j 32
+cd ..
+ln -s ./build_gpu_real/bin/qmcapp ./qmcapp_gpu_real
+
+
+