How do I compile VASP 5.4.1 on a Cray XC - compilation

Question

I want to compile the latest version of VASP 5 (5.4.1) on a Cray XC MPP machine. Does anyone have the settings I can use? The VASP distribution does not come with an example for Cray.
The build system has changed from the 5.3.5 version.

Answer 1

Full compilation instructions can be found on the ARCHER (http://www.archer.ac.uk) website at:
http://www.archer.ac.uk/documentation/software/vasp/compiling_5-4-1-phase2.php
But in brief:
Download and patch the source code
Switch to Intel programming environment and load the fftw module:
module swap PrgEnv-cray PrgEnv-intel
module load fftw
Create "makefile.include" with the following settings:
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"CrayXC-Intel\" \
-DIFC \
-DCACHE_SIZE=2000 \
-DPGF90 \
-Davoidalloc \
-DMPI_BLOCK=8000 \
-DscaLAPACK \
-Duse_collective \
-DnoAugXCmeta \
-Duse_bse_te \
-Duse_shmem \
-Dtbdyn
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = ftn
FCL = ftn
FREE = -free -names lowercase
FFLAGS = -assume byterecl
OFLAG = -O3 -ip -fno-alias -unroll-aggressive -opt-prefetch -use-intel-optimized-headers -no-prec-div
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS =
SCALAPACK =
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS =
LLIBS = ${MKL_PATH}/libmkl_blas95_lp64.a ${MKL_PATH}/libmkl_lapack95_lp64.a \
${MKL_PATH}/libmkl_scalapack_lp64.a \
-Wl,--start-group ${MKL_PATH}/libmkl_intel_lp64.a \
${MKL_PATH}/libmkl_sequential.a ${MKL_PATH}/libmkl_core.a \
${MKL_PATH}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group
OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = cc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
Compile the code
make all