Eiger-gfortran.psmp

# === For the CSCS HPE Cray EX System Alps (Eiger) ====
# Uses only libraries provided by CSCS in the cpeGNU environment.
#
# USAGE:
# 1. source this arch file to load the required modules:
#   source arch/Eiger-gfortran.psmp
# 2. follow the printed instructions
# 3. Optionally: use some of the options below to tune the installation
# 4. To run a calculation: no module has to be loaded
#
# \
  module load cray/21.12 ; \
  module load cpeGNU/21.12 ; \
  module load \
      cray-fftw \
      ELPA/2021.11.001 \
      libxsmm/1.17 \
      libxc/5.1.7 \
      Libint-CP2K/2.6.0 \
      SIRIUS/7.3.1 \
      spglib/1.16.3 \
      libvori/210412 \
      PLUMED/2.7.3 \
      cray-mpich/8.1.12 \
      ; \
  module list ; \
  module save cp2k_gfortran_psmp ; \
  echo "Please check the output above for error messages!" ; \
  echo "If everything is OK, build CP2K with:" ; \
  echo "    make -j ARCH=Eiger-gfortran VERSION=psmp" ; \
  echo "" ; \
  echo "To load the required modules in your sbatch script, use:" ; \
  echo "    module restore cp2k_gfortran_psmp" ; \
  /usr/bin/test _`echo is_csh 2>/dev/null` != _is_csh && exit ; \
  return

# === OPTIONS ===
# To disable/enable them add them to the make call:
#   ex.: make -j ARCH=Eiger-gfortran VERSION=psmp USE_ELPA=0

# NOTES:
# Current versions of ELPA, SIRIUS, LIBVORI and PLUMED provided by CSCS on Eiger are too old to run
# with the current development version of CP2K. The user should install these via the toolchain,
# in case they should need these libraries.

WITH_MKL=0

USE_ELPA=0
USE_LIBINT=1
USE_SIRIUS=0 
USE_SPGLIB=1
USE_LIBVORI=0
USE_PLUMED=0

CHECKS=0

# === PRE-PROCESSOR FLAGS (base) ===
DFLAGS   = -D__parallel \
           -D__FFTW3 \
           -D__LIBXSMM \
           -D__LIBXC

# === LIBRARIES and MODULES ===

LIBS    += -lfftw3 -lfftw3_omp

LIBS    += -lxcf03 -lxc
INCS    += -I$(EBROOTLIBXC)/include

LIBS    += -lxsmmf -lxsmm -ldl
INCS    += -I$(EBROOTLIBXSMM)/include

ifeq ($(USE_ELPA),1)
DFLAGS  += -D__ELPA
LIBS    += -lelpa_openmp
INCS    += -I$(ELPA_INCLUDE_DIR)/modules
endif

ifeq ($(USE_LIBINT),1)
DFLAGS  += -D__LIBINT -D__MAX_CONTR=4
LIBS    += -lint2 -lstdc++
INCS    += -I$(EBROOTLIBINTMINCP2K)/include
endif

ifeq ($(USE_SIRIUS),1)
DFLAGS  += -D__SIRIUS
LIBS    += -lsirius
INCS    += -I$(EBROOTSIRIUS)/include/sirius
endif

ifeq ($(USE_SPGLIB),1)
DFLAGS  += -D__SPGLIB
LIBS    += -lsymspg
INCS    += -I$(EBROOTSPGLIB)/include
endif

ifeq ($(USE_LIBVORI),1)
DFLAGS  += -D__LIBVORI
LIBS    += $(EBROOTLIBVORI)/lib/libvori.a
endif

ifeq ($(USE_PLUMED),1)
DFLAGS  += -D__PLUMED2
LIBS    += -lplumed
endif

ifeq ($(WITH_MKL),1)
LIBS    += -L/opt/intel/mkl/lib/intel64 -Wl,-rpath=/opt/intel/mkl/lib/intel64 \
           -lmkl_scalapack_lp64 \
           -Wl,--start-group \
           -lmkl_gf_lp64 \
           -lmkl_sequential \
           -lmkl_core \
           -lmkl_blacs_intelmpi_lp64 \
           -Wl,--end-group
INCS    += -I/opt/intel/mkl/include
endif

# === BINARIES (COMPILER, LINKER, ...) ===
CC       = cc
CXX      = CC
FC       = ftn
LD       = ftn
AR       = ar -r

# === COMPILER FLAGS ===
AFLAGS   = $(DFLAGS) $(INCS) -g1 -fopenmp -O3 -funroll-loops
FCFLAGS  = $(AFLAGS) -ffree-form -ffree-line-length-512 -fallow-argument-mismatch
CFLAGS   = $(AFLAGS)
CXXFLAGS = $(AFLAGS)
LDFLAGS  = $(FCFLAGS)

# -fallow-argument-mismatch: needed for (Cray-)MPICH and tightened interface requirements introduced in GCC-10

ifeq ($(CHECKS),1)
FCFLAGS    += -g -fcheck=bounds,do,recursion,pointer -Wconversion -fbacktrace
endif