Install vasp5.4.4 on Ubuntu 20.04.3 LTS

[clams001@plattsburgh.edu]

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.

[clams001@plattsburgh.edu]

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

[fabien_tran1]

As the error message indicates, the specified mpiifort compiler can not be found. You need to correct that in makefile.include.

[clams001@plattsburgh.edu]

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/

[fabien_tran1]

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?

[clams001@plattsburgh.edu]

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

[fabien_tran1]

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.

[clams001@plattsburgh.edu]

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?

[fabien_tran1]

Have you not forgotten the first "/":
FC=/opt/intel/oneapi/mpi/2021.4.0//bin/mpiifort

[clams001@plattsburgh.edu]

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.

[fabien_tran1]

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

[clams001@plattsburgh.edu]

Yes, I did that. Without that, "which mpiifort" does not return anything. Thank you for reminding that

[fabien_tran1]

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?

[clams001@plattsburgh.edu]

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.

[fabien_tran1]

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?