Compiling abinit 7.* on ARCHER

Instructions on how to compile abinit 7.* for ARCHER (Cray XC30, Ivy Bridge)

Compiler

abinit should be compiled using the Intel compilers on ARCHER.

Set up your environment

Swap to the Intel programming environment:

module swap PrgEnv-cray PrgEnv-intel

and add the FFTW3 and NetCDF modules:

module add fftw
module add cray-netcdf

Complete list of modules loaded for central installation compile:

  1) modules/3.2.10.2
  2) eswrap/1.1.0-1.010400.915.0
  3) switch/1.0-1.0501.47124.1.93.ari
  4) craype-network-aries
  5) craype/2.2.1
  6) pbs/12.2.401.141761
  7) craype-ivybridge
  8) cray-mpich/7.1.1
  9) packages-archer
 10) budgets/1.1
 11) checkScript/1.1
 12) checkQueue/1.0
 13) checkDisk/1.0
 14) bolt/0.6
 15) serialJobs/1.0
 16) python/2.7.6
 17) tkdiff/4.2
 18) nano/2.2.6
 19) imagemagick/6.8.8-2
 20) leave_time/1.0.0
 21) quickstart/1.0
 22) epcc-tools/1.4
 23) numpy/1.8.0
 24) gcc/4.9.2
 25) zlib/1.2.8
 26) libpng/1.6.8
 27) matplotlib/1.3.1
 28) intel/14.0.4.211
 29) cray-libsci/13.0.1
 30) udreg/2.3.2-1.0501.7914.1.13.ari
 31) ugni/5.0-1.0501.8253.10.22.ari
 32) pmi/5.0.6-1.0000.10439.140.2.ari
 33) dmapp/7.0.1-1.0501.8315.8.4.ari
 34) gni-headers/3.0-1.0501.8317.12.1.ari
 35) xpmem/0.1-2.0501.48424.3.3.ari
 36) job/1.5.5-0.1_2.0501.48066.2.43.ari
 37) csa/3.0.0-1_2.0501.47112.1.91.ari
 38) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 39) alps/5.1.1-2.0501.8507.1.1.ari
 40) rca/1.0.0-2.0501.48090.7.46.ari
 41) atp/1.7.5
 42) PrgEnv-intel/5.1.29
 43) fftw/3.3.4.1
 44) cray-netcdf/4.3.2

Create the configuration file

Create archer.ac in the main source directory with the following options:

prefix="/path/to/your/install/directory"

enable_mpi=yes
enable_mpi_io="yes"
enable_gw_dpc="yes"

enable_64bit_flags="yes"
enable_optim="aggressive"

CC=cc
CXX=CC

FC=ftn
FCFLAGS_EXTRA=""

with_linalg_flavor="mkl"
with_linalg_incs="-I$MKLROOT/include/intel64/lp64"
with_linalg_libs="-L$MKLROOT/lib/intel64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -lpthread -lm"

with_fft_flavor=fftw3
with_fft_incs="-I$FFTW_INC"
with_fft_libs="-L$FFTW_DIR -lfftw3 -lfftw3f"

with_trio_flavor="netcdf"

Build the code

Build the code with:

./configure --with-config-file=archer.ac
make
make install

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