Compile Quantum Espresso (QE)

A. On BlueWaters at UIUC

1. module load PrgEnv-intel

　　unload other PrgEnv-** if necessary before loading intel.

　　Don't use external fftw (module unload fftw), or else system will yield errors with fftw linking.

1 ./configure --prefix=`pwd` --enable-openmp --enable-parallel --with-scalapack --with-hdf5 ARCH=crayxt
2 make -j32 all
3 make -j32 ph

B. On Cades at ORNL

1. module load PE-intel, openmpi, mpich, mkl, fftw

2. ./configure --prefix=$Home/softwares/qe-6.0/build/

3. make -j32 all

Loaded modules:

Currently Loaded Modulefiles:
1) env/cades-virtues
2) python/2.7-anaconda
3) openmpi/1.10.3
4) xalt/0.7.5
5) PE-intel/1.0
6) mkl/2017
7) compilers/intel/2016.1
8) mpi/openmpi/intel/1.10.2
9) env/intel
10) compilers/intel/2017.0
11) scalapack/2.0.2
12) utils/intel/mkl/2016.1
13) magma/1.7.0
14) /software/tools/spack/share/spack/modules/linux-x86_64/openmpi@1.10.2%gcc@5.3.0~psm~tm+verbs-fy4q27s
15) fftw/3.3.4

New compilation on Oct, 2017:

Currently Loaded Modulefiles:
  1) env/cades-virtues   5) xalt/0.7.5
  2) gcc/5.3.0           6) hdf5/1.8.17
  3) openmpi/2.1.1       7) mkl/2017
  4) PE-gnu/2.0          8) fftw/3.3.5

1 ./configure --prefix=`pwd` --enable-openmp --enable-parallel --with-scalapack --with-hdf5
2 make -j32 all
3 make -j32 ph

C. On Titan at ORNL

Currently Loaded Modulefiles:
  1) eswrap/1.3.3-1.020200.1278.0
  2) craype-network-gemini
  3) gcc/4.9.3
  4) craype/2.5.9
  5) cray-mpich/7.5.2
  6) craype-interlagos
  7) lustredu/1.4
  8) xalt/0.7.5
  9) module_msg/0.1
 10) modulator/1.2.0
 11) hsi/5.0.2.p1
 12) DefApps
 13) cray-libsci/16.11.1
 14) udreg/2.3.2-1.0502.10518.2.17.gem
 15) ugni/6.0-1.0502.10863.8.28.gem
 16) pmi/5.0.12
 17) dmapp/7.0.1-1.0502.11080.8.74.gem
 18) gni-headers/4.0-1.0502.10859.7.8.gem
 19) xpmem/0.1-2.0502.64982.5.3.gem
 20) dvs/2.5_0.9.0-1.0502.2188.1.113.gem
 21) alps/5.2.4-2.0502.9774.31.12.gem
 22) rca/1.0.0-2.0502.60530.1.63.gem
 23) atp/2.0.5
 24) PrgEnv-gnu/5.2.82
 25) cmake/2.8.11.2

Compiling commands:

1 ./configure --prefix=`pwd` --enable-openmp --enable-parallel --with-scalapack --with-hdf5 ARCH=crayxt
2 make -j32 all
3 make -j32 ph