Serial installation error vasp-5.4.4
Posted: Wed Oct 18, 2023 10:41 pm
I have compiled VASP in parallel and it works fine. I need to compile the serial version as well. However, I get the following error while making the ncl variant:
The makefile.include is
Any suggestions would be greatly appreciated.
Thanks,
Vahid
Code: Select all
ifort -free -names lowercase -assume byterecl -w -O2 -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/include/fftw -c mlwf.f90
mlwf.F(811): error #6460: This is not a field name that is defined in the encompassing structure. [NCPU]
IF (WRITE_SPN .AND. WDES%COMM%NCPU.NE.1) THEN
------------------------------------^
compilation aborted for mlwf.f90 (code 1)
make[2]: *** [makefile:169: mlwf.o] Error 1
make[2]: Leaving directory '/home/vaskarpo/bin/VASP5_serial/src/vasp.5.4.4/build/ncl'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:142: all] Error 1
make[1]: Leaving directory '/home/vaskarpo/bin/VASP5_serial/src/vasp.5.4.4/build/ncl'
make: *** [makefile:10: ncl] Error 2
The makefile.include is
Code: Select all
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-DVASP2WANNIER90v2
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = ifort
FCL = ifort -mkl
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK = $(MKL_PATH)/libmkl_intel_lp64.a
BLACS =
SCALAPACK = $(BLACS)
OBJECTS = fft3dfurth.o fft3dlib.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) ~/bin/wannier90-2.1.0/libwannier.a
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1 -FI
FREE_LIB = -FR
OBJECTS_LIB= linpack_double.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
Thanks,
Vahid