Compile VASP 6.4.3 issue
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Compile VASP 6.4.3 issue
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
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
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Re: Compile VASP 6.4.3 issue
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.
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Re: Compile VASP 6.4.3 issue
Here is the error for vasp.
Thank you.
Thank you.
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Re: Compile VASP 6.4.3 issue
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.
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.
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Re: Compile VASP 6.4.3 issue
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)
ld: warning: libintlc.so.5, needed by /opt/intel/oneapi/compiler/2024.2/lib/libimf.so, not found (try using -rpath or -rpath-link)
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Re: Compile VASP 6.4.3 issue
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?
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Re: Compile VASP 6.4.3 issue
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.
Any ideas for this.
Thank you for replying to me.
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Re: Compile VASP 6.4.3 issue
Do you mean that some of the tests failed?
Could you please attach the full error message?
Could you please attach the full error message?
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Re: Compile VASP 6.4.3 issue
This is the error file and makefile.include.
I have write this in the bashrc:
source /opt/intel/oneapi/setvars.sh
I have write this in the bashrc:
source /opt/intel/oneapi/setvars.sh
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Re: Compile VASP 6.4.3 issue
Code: Select all
error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file
Could you please provide the output for the following command?
Code: Select all
echo $LD_LIBRARY_PATH
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Re: Compile VASP 6.4.3 issue
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.
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Re: Compile VASP 6.4.3 issue
These tests might be failing because of the stack size limit.
Could you run and if it returns a number add the following line in your .bashrc
and then try to run the tests again?
Could you run
Code: Select all
ulimit -s
Code: Select all
ulimit -s unlimited
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Re: Compile VASP 6.4.3 issue
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.
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Re: Compile VASP 6.4.3 issue
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?