I use gcc/11.2.0, cray-mpich/8.17, cray-libsci and cray-fftw for the installation. The detail is shown below
Code: Select all
Currently Loaded Modules:
1) craype-x86-rome 6) perftools-base/22.06.0 11) cray-dsmml/0.2.2
2) libfabric/1.15.0.0 7) cray-pmi/6.1.3 12) cray-mpich/8.1.17
3) craype-network-ofi 8) cray-openshmemx/11.5.5 13) cray-libsci/21.08.1.2
4) xpmem/2.4.4-2.3_2.12__gff0e1d9.shasta 9) gcc/11.2.0 14) PrgEnv-gnu/8.3.3
5) cray-fftw/3.3.10.1 10) craype/2.7.16 15) CrayGNU/22.06
Code: Select all
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem \
-Dsol_compat
CPP = cc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = ftn
FCL = ftn
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -fallow-argument-mismatch
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
LIBDIR =
BLAS =
LAPACK =
BLACS =
SCALAPACK =
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
FFTW ?= /opt/cray/pe/fftw/3.3.10.1/x86_rome
LLIBS += -L$(FFTW)/lib -lfftw3
INCS = -I$(FFTW)/include
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
# /opt/cray/pe/fftw/3.3.10.1/x86_rome/lib/libfftw3.a
OBJECTS_O1 += 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
# For the parser library
CXX_PARS = CC
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
Code: Select all
ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/ include -c mpi_shmem.f90
ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/ include -c smart_allocate.f90
ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/ include -c xml.f90
profiling.f90:66:11:
66 | USE prec
| 1
Fatal Error: Cannot open module file 'prec.mod' for reading at (1): No such file or directory
compilation terminated.
openmp.f90:91:11:
91 | USE base
| 1
Fatal Error: Cannot open module file 'base.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [makefile:169: profiling.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: *** [makefile:169: openmp.o] Error 1
mpi.f90:1819:11:
1819 | USE openmp, ONLY : omp_nthreads_alltoall
| 1
Fatal Error: Cannot open module file 'openmp.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [makefile:169: mpi.o] Error 1
make[2]: Leaving directory '/lustrefs/disk/project/thaisc/siwakorn/VASP/TS-support/TS-671/vasp.5.4.4/build/s td'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:142: all] Error 1
make[1]: Leaving directory '/lustrefs/disk/project/thaisc/siwakorn/VASP/TS-support/TS-671/vasp.5.4.4/build/s td'
make: *** [makefile:10: std] Error 2