My Community

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 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

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

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/

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?

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

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.

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?

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

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.

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

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

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?

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.

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?