Compile VASP 6.4.3 issue

[sang-woo_joo1]

Dear all,

I have issue when I compile the vasp, I used the lasted oneAPI base tool kit and HDF5

The error say:
precated [-Wdeprecated]
icpx -D YY_parse_DEBUG=1 -c lex.yy.c -o lex.yy.o
icpx -D YY_parse_DEBUG=1 -c lex.yy.c -o lex.yy.o
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx -D YY_parse_DEBUG=1 -c locproj.tab.c -o locproj.tab.o
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx -D YY_parse_DEBUG=1 -c locproj.tab.c -o locproj.tab.o
icpx -D YY_parse_DEBUG=1 -c locproj.tab.c -o locproj.tab.o
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx -D YY_parse_DEBUG=1 -c yywrap.c -o yywrap.o
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
rm -f libparser.a
ar vq libparser.a sites.o functions.o radial.o basis.o lex.yy.o locproj.tab.o yywrap.o locproj.tab.h
ar: creating libparser.a
a - sites.o
a - functions.o
a - radial.o
a - basis.o
a - lex.yy.o
a - locproj.tab.o
a - yywrap.o
a - locproj.tab.h
icpx -D YY_parse_DEBUG=1 -c yywrap.c -o yywrap.o
make[3]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/ncl/parser'
make[2]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/ncl/parser'
make[1]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/ncl'
make: *** [makefile:17: ncl] Error 2
make: *** Waiting for unfinished jobs....
icpx -D YY_parse_DEBUG=1 -c yywrap.c -o yywrap.o
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
icpx: warning: treating 'c' input as 'c++' when in C++ mode, this behavior is deprecated [-Wdeprecated]
rm -f libparser.a
ar vq libparser.a sites.o functions.o radial.o basis.o lex.yy.o locproj.tab.o yywrap.o locproj.tab.h
ar: creating libparser.a
a - sites.o
a - functions.o
a - radial.o
a - basis.o
a - lex.yy.o
a - locproj.tab.o
a - yywrap.o
a - locproj.tab.h
make[3]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/std/parser'
make[2]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/std/parser'
make[1]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/std'
make: *** [makefile:17: std] Error 2
rm -f libparser.a
ar vq libparser.a sites.o functions.o radial.o basis.o lex.yy.o locproj.tab.o yywrap.o locproj.tab.h
ar: creating libparser.a
a - sites.o
a - functions.o
a - radial.o
a - basis.o
a - lex.yy.o
a - locproj.tab.o
a - yywrap.o
a - locproj.tab.h
make[3]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/gam/parser'
make[2]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/gam/parser'
make[1]: Leaving directory '/home/ssu/NguynSourceCode/vasp.6.4.3/build/gam'
make: *** [makefile:17: gam] Error 2
Thank you in advance.

This is a makefile.include file
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP

CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC = mpif90 -qopenmp
FCL = mpif90

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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 = icx
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = icpx
LLIBS = -lstdc++


##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)

# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl
MKLROOT ?= /opt/intel/oneapi/mkl/2024.2
INCS =-I$(MKLROOT)/include/fftw


# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
SCALAPACK_ROOT ?= /opt/intel/oneapi/mkl/2024.2
LLIBS += -L${SCALAPACK_ROOT}/lib -lscalapack

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /home/ssu/HDF5_Intel/hdf5-1.14.4-2/build
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTION += -Dsysv
#FCL = mpif90 fftlib.o -qmkl
#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib

[alexey.tal]

Please provide further information according to the Forum Posting Guidelines. In order to assist you, I need at least the makefile.include and the full output of the make/compilation process that contains the error messages.

[sang-woo_joo1]

Here is the error for vasp.

Thank you.

[alexey.tal]

Thank you for providing the files.
I see that you get errors from gfortran:
gfortran: error: unrecognized command-line option -qopenmp; did you mean -fopenmp?

If you are compiling VASP with Intel OneAPI, so you should change mpif90 to mpiifort. But I highly recommend you using the makefile.include from the arch/ directory, where most of the correct commands and variables are already provided.

[sang-woo_joo1]

I have changed and this said this error:

ld: warning: libintlc.so.5, needed by /opt/intel/oneapi/compiler/2024.2/lib/libimf.so, not found (try using -rpath or -rpath-link)

[alexey.tal]

It is a warning, not an error. Does the code run after the compilation? Did you see if this library is present in you oneapi directory? Also, I see that you are using a different makefile.include from the one we provide in the arch directory. Is there a reason for it? Did the compilation not work for you with arch/makefile.include.intel_omp?

[sang-woo_joo1]

It has run the code and then when I "make test" but it said error. I has linked the /opt/intel/oneapi/compiler/2024.2/lib in the bashrc.

Any ideas for this.

Thank you for replying to me.

[alexey.tal]

Do you mean that some of the tests failed?
Could you please attach the full error message?

[sang-woo_joo1]

This is the error file and makefile.include.

I have write this in the bashrc:
source /opt/intel/oneapi/setvars.sh

[alexey.tal]

Code: Select all

error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file

This error suggests that the path to the mkl library is not set up correctly.

Could you please provide the output for the following command?

Code: Select all

echo $LD_LIBRARY_PATH

[sang-woo_joo1]

I have compile the vasp successfully ( I added path in /.bashrc ) and when I make test it is error like this, thank you for helping me.

[alexey.tal]

These tests might be failing because of the stack size limit.
Could you run

Code: Select all

ulimit -s

and if it returns a number add the following line in your .bashrc

Code: Select all

ulimit -s unlimited

and then try to run the tests again?

[sang-woo_joo1]

When I tried this command ulimit -s it said: unlimited and I write this ulimit -s unlimited in bashrc, it still error like the same.

[alexey.tal]

I just noticed that according to your typescript file you are actually running VASP 6.4.1, not VASP 6.4.3. Was it your intention? Do you have the same problem with VASP 6.4.3?