Compiling CP2K 4.1 on ARCHER Phase 2 (Cray XC30, Ivy Bridge)

The instructions below were used to build CP2K 4.1.17463, which is currently installed on ARCHER

Set up your environment

Load the modules for the GNU compiler environment and FFTW 3:

module swap PrgEnv-cray PrgEnv-gnu
module load fftw

Module list for centrally installed executable:

  1) modules/3.2.10.2
  2) eswrap/1.3.2-1.020200.1274.0
  3) switch/1.0-1.0502.57058.1.58.ari
  4) craype-network-aries
  5) craype/2.4.2
  6) pbs/12.2.401.141761
  7) craype-ivybridge
  8) cray-mpich/7.2.6
  9) packages-archer
 10) bolt/0.6
 11) nano/2.2.6
 12) leave_time/1.0.0
 13) quickstart/1.0
 14) ack/2.14
 15) xalt/0.6.0
 16) epcc-tools/6.0
 17) gcc/5.1.0
 18) cray-libsci/13.2.0
 19) udreg/2.3.2-1.0502.9889.2.20.ari
 20) ugni/6.0-1.0502.10245.9.9.ari
 21) pmi/5.0.7-1.0000.10678.155.25.ari
 22) dmapp/7.0.1-1.0502.10246.8.47.ari
 23) gni-headers/4.0-1.0502.10317.9.2.ari
 24) xpmem/0.1-2.0502.57015.1.15.ari
 25) dvs/2.5_0.9.0-1.0502.1958.2.55.ari
 26) alps/5.2.3-2.0502.9295.14.14.ari
 27) rca/1.0.0-2.0502.57212.2.56.ari
 28) atp/1.8.3
 29) PrgEnv-gnu/5.2.56
 30) fftw/3.3.4.5

Build CP2K

First obtain a copy of the CP2K code, either from the CP2K package account on ARCHER or from the CP2K Website

CP2K depends on a number of external libraries for functionality (e.g. libxc, libint, PLUMED) and performance (libgrid, libxsmm). There have been pre-installed in the package account, and are available for users to link if building their own versions of the code.

The CP2K build process is controlled by an 'arch' file, located in the cp2k/arch directory. Example arch files for building on ARCHER are located in the package account ($CP2K/../../arch/). Four versions are provided:

• ARCHER.sopt: Serial build
• ARCHER.popt: MPI only build
• ARCHER.psmp: MPI/OpenMP build

The ARCHER.psmp arch file is shown below:

CC       = cc
CPP      =
FC       = ftn -fopenmp -ffree-form
LD       = ftn -fopenmp
AR       = ar -r
DFLAGS   = -D__FFTW3 -D__LIBINT \
           -D__parallel -D__SCALAPACK -D__HAS_NO_SHARED_GLIBC \
           -D__STATM_RESIDENT -D__LIBXC -D__LIBXSMM -D__HAS_LIBGRID \
           -D__PLUMED2 -D__MPI_VERSION=3 -D__ELPA2 -D__MAX_CONTR=4

DATA_DIR = /work/y07/y07/cp2k/4.1.17463/data
LIB_LOC  = /usr/local/packages/cp2k/4.1.17463/libs
CPPFLAGS = -traditional -C $(DFLAGS) -P
CFLAGS   = $(DFLAGS)
FCFLAGS  = $(DFLAGS) -I$(LIB_LOC)/libxsmm/include -I$(LIB_LOC)/libxc/include/ -I$(LIB_LOC)/elpa/include/elpa_openmp-2015.05.001/modules/ -O3 -ffast-math -funroll-loops -fno-tree-vectorize -fno-omit-frame-pointer -g -march=core-avx-i -Waliasing -Wampersand -Wc-binding-type -Wconversion -Wintrinsic-shadow -Wintrinsics-std -Wline-truncation -Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow -Wunused-but-set-variable -Wunused-variable -std=f2003
LDFLAGS  = $(FCFLAGS)
LIBS     = -L$(LIB_LOC)/libint/lib -lderiv -lint -lstdc++ \
           -L$(LIB_LOC)/libgrid -lgrid \
           -L$(LIB_LOC)/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
           -L$(LIB_LOC)/libxc/lib -lxcf90 -lxc \
           -L$(LIB_LOC)/elpa/lib -lelpa_openmp \
           -lfftw3 -lfftw3_threads -lz -ldl

include $(LIB_LOC)/plumed/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)

Congratulations, you should now have a set of CP2K executables in the cp2k/exe/ directory!

ibethune@eslogin004:~/cp2k/makefiles> ls ../exe/ARCHER
cp2k.psmp
cp2k_shell.psmp
dbcsr_example_1.psmp
dbcsr_example_2.psmp
dbcsr_example_3.psmp
dbcsr_performance_driver.psmp
dbcsr_test_csr_conversions.psmp
dbcsr_unittest.psmp
graph.psmp
libcp2k_unittest.psmp