Install vasp5.4.4 on Ubuntu 20.04.3 LTS
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Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Hello:
I wanted to install vasp5.4.4 on Ubuntu 20.04.3 LTS. Is there a recipe for the installation? Thank you in advance.
I wanted to install vasp5.4.4 on Ubuntu 20.04.3 LTS. Is there a recipe for the installation? Thank you in advance.
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
I found the following error during installation. Any help will be appreciated. Thank you
mpiifort -free -names lowercase -assume byterecl -w -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort: 1: eval: ifort: not found
make[2]: *** [makefile:173: fftmpiw.o] Error 127
mpiifort -free -names lowercase -assume byterecl -w -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort: 1: eval: ifort: not found
make[2]: *** [makefile:173: fftmpiw.o] Error 127
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
As the error message indicates, the specified mpiifort compiler can not be found. You need to correct that in makefile.include.
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
This is what I did. I wonder where I should modify?
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=64000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=32000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort -mkl=sequential -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w -xHOST
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
#================================================
# GPU Stuff
CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK
OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
-gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"
MPI_INC = $(I_MPI_ROOT)/include64/
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=64000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=32000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort -mkl=sequential -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w -xHOST
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
#================================================
# GPU Stuff
CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK
OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
-gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"
MPI_INC = $(I_MPI_ROOT)/include64/
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Are your environment variables correctly defined? In this respect, what do you obtain with the command "which mpiifort" on the terminal? Does it give /opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort, and if yes, do this directory and compiler really exist?
In makefile.include, try if replacing mpiifort by the full path helps?
In makefile.include, try if replacing mpiifort by the full path helps?
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Thank you so very much for your prompt reply.
I replaced by full path; looks like the error is gone but I have another error here:
/usr/bin/mpifort -free -names lowercase -assume byterecl -w -xHOST -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
gfortran: error: lowercase: No such file or directory
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized command line option ‘-names’
gfortran: error: unrecognized command line option ‘-assume’
make[2]: *** [makefile:173: fftmpiw.o] Error 1
I replaced by full path; looks like the error is gone but I have another error here:
/usr/bin/mpifort -free -names lowercase -assume byterecl -w -xHOST -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
gfortran: error: lowercase: No such file or directory
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized command line option ‘-names’
gfortran: error: unrecognized command line option ‘-assume’
make[2]: *** [makefile:173: fftmpiw.o] Error 1
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
The compiler that you wanted originally to use is mpiifort (~ifort), which is from Intel, but now you are using mpifort (~gfortran) from GNU. Intel and GNU compilers use different nomenclatures for the options and you are trying to compile with mpifort using the options for mpiifort. A suggestion is to read some basic explanations and tutorials about compilation with Fortran.
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Yes I made a mistake. But I changed to full path though
From
FC=mpiifort
to
FC=opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
And same error obtained as before:
opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort -free -names lowercase -assume byterecl -w -xHOST -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort: 1: eval: ifort: not found
make[2]: *** [makefile:173: fftmpiw.o] Error 127
also "which mpiifort" gave me:
opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
And I checked the folder and the file exists there.
Any suggestions?
From
FC=mpiifort
to
FC=opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
And same error obtained as before:
opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort -free -names lowercase -assume byterecl -w -xHOST -O1 -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw -c fftmpiw.f90
/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort: 1: eval: ifort: not found
make[2]: *** [makefile:173: fftmpiw.o] Error 127
also "which mpiifort" gave me:
opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
And I checked the folder and the file exists there.
Any suggestions?
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Have you not forgotten the first "/":
FC=/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
FC=/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
I double checked but I have not:
FC = /opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
FCL = /opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort -mkl=sequential -lstdc++
I modified one line at a time (above) but same error persists.
FC = /opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort
FCL = /opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort -mkl=sequential -lstdc++
I modified one line at a time (above) but same error persists.
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Besides what is in makefile.include, you also need to set the environment variables for the Intel compiler? Have you done it? This is usually done either in the ~/.bashrc file (with "source ... setvars.sh" for instance) or with the command "module"? There are information about that on page 23 of this document: https://software.intel.com/content/dam/ ... -guide.pdf
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Yes, I did that. Without that, "which mpiifort" does not return anything. Thank you for reminding that
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
I did not read the error message carefully. The problem seems to be with the fftw library. In makefile.include there is
"INCS =-I$(MKLROOT)/include/fftw"
Is the package fftw installed and, if yes, is the environment variable MKLROOT set correctly?
"INCS =-I$(MKLROOT)/include/fftw"
Is the package fftw installed and, if yes, is the environment variable MKLROOT set correctly?
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
If I understand your question correctly, I have a folder named
/opt/intel/oneapi/mkl/2021.4.0/include/fftw
which includes:
fftw3.f fftw3_mkl.h fftw.h rfftw_mpi.h
fftw3.f03 fftw3-mpi.f03 fftw_mpi.h rfftw_threads.h
fftw3.h fftw3-mpi.h fftw_threads.h
fftw3_mkl.f fftw3-mpi_mkl.h offload
fftw3_mkl_f77.h fftw_f77.i rfftw.h
The "error" message says: -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw, which is the very location of fftw.
Thank you for your time and effort.
/opt/intel/oneapi/mkl/2021.4.0/include/fftw
which includes:
fftw3.f fftw3_mkl.h fftw.h rfftw_mpi.h
fftw3.f03 fftw3-mpi.f03 fftw_mpi.h rfftw_threads.h
fftw3.h fftw3-mpi.h fftw_threads.h
fftw3_mkl.f fftw3-mpi_mkl.h offload
fftw3_mkl_f77.h fftw_f77.i rfftw.h
The "error" message says: -I/opt/intel/oneapi/mkl/2021.4.0/include/fftw, which is the very location of fftw.
Thank you for your time and effort.
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Re: Install vasp5.4.4 on Ubuntu 20.04.3 LTS
Have you tried to compile with
INCS =-I$(MKLROOT)/include/fftw
replaced by
INCS =-I/opt/intel/oneapi/mkl/2021.4.0/include/fftw
in makefile.include?
INCS =-I$(MKLROOT)/include/fftw
replaced by
INCS =-I/opt/intel/oneapi/mkl/2021.4.0/include/fftw
in makefile.include?