D1. How do I compile PWSCF/quantum espresso on machine X?

Note this sort of advice is likely to date quickly.

UK Hector machine (PWSCF current SVN version 26/11/2011)

None of the four compilers works by default – I (MDT) eventually
managed to make the GNU one work. There may be other ways.

Check current default module with ‘module list‘ – if PrgEnv-gnu is not
listed then run the relevant one of the next three lines’

module unload PrgEnv-path
module unload PrgEnv-cray
module unload PrgEnv-pgi


module load PrgEnv-gnu

then in the espresso base directory

./configure ARCH=crayxt

Edit the make.sys file that gets produced, changing the CFLAGS line from

Then type ‘make pw‘.


Having loaded module PrgEnv-pgi:

./configure ARCH=crayxt4
make pw

UK Hartree Centre – Blue Joule Blue Gene/Q (Espresso version 5.02 Feb 2013)

This requires a bit of hacking. Not all of the following may be necessary, or even the right thing to do (you’re supposed to fiddle with some preliminary files in the install directory) but this is a recipe that
worked for me.

  1. module load scalapack
  2. cd ~/espresso
  3. ./configure
  4. This will create ~/espresso/make.sys, in which you should change the
    following things (again, these may not all be necessary but I couldn’t be bothered to check):MPIF90 = mpixlf90
    #F90 = /opt/ibmcmp/xlf/bg/14.1/bin/bgxlf90_r
    CC = /opt/ibmcmp/vacpp/bg/12.1/bin/bgxlc_r
    F77 = /opt/ibmcmp/xlf/bg/14.1/bin/bgxlf_r
    toMPIF90 = mpixlf90_r
    CC = mpixlc_r
    F77 = mpixlf77_r
    LD = /opt/ibmcmp/vacpp/bg/12.1/bin/bgxlc_r -qarch=qp -qtune=qptoLD = mpixlf90_r -qarch=qp -qtune=qpLD_LIBS =toLDLIBS = -L/opt/ibmcmp/xlf/bg/14.1/lib64 -lxlopt -lxl -lxlf90_r -lxlfmath– and the Blas/Lapack libs should be changed from whatever they are toBLAS_LIBS = -L/bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/lib64/ -lesslbg
    BLAS_LIBS_SWITCH = external
    LAPACK_LIBS = -L/bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/lib64/ \
    -L/gpfs/packages/ibm/lapack/3.4.2/lib -lesslbg -llapack
    LAPACK_LIBS_SWITCH = external
    Note that the 3.4.2 version of the lapack directory might have changed by the time you come to read this – check this exists and has liblapack.a in it.
  5. Then type ‘make pw‘ in ~/espresso.

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Category: D: Using CASINO with external programs

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