Installation Error with VASP 6.4 in Ubuntu 18.04 'ifort: command not found'
Posted: Sun Jul 07, 2024 10:16 am
We are facing an issue with VASP 6.4.0 installation in UBUNTU 18.04 system. Intel compiler is used.
The error appearing is:
" line 711: ifort: command not found
makefile:167: recipe for target 'ml_ff_abinitio.o' failed "
The complete error log is given as:
The make.include file is as following:
Please help with some solutions. Thank you in advance for your help.
The error appearing is:
" line 711: ifort: command not found
makefile:167: recipe for target 'ml_ff_abinitio.o' failed "
The complete error log is given as:
Code: Select all
physicstest@workstation1:~/install_here/vasp.6.4.0$ make
if [ ! -d build/std ] ; then mkdir -p build/std ; fi
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std
make -C build/std VERSION=std check
make[1]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
exit 0
make[1]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
make -C build/std VERSION=std cleandependencies -j1
make[1]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
rm -f .depend
make[1]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
make -C build/std VERSION=std all
make[1]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std/lib'
make libdmy.a
make[3]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std/lib'
make[2]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std/parser'
make libparser.a
make[3]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std/parser'
make[2]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
make build_info
make[2]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI &\n&-DMPI_BLOCK=8000 &\n&-Duse_collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Duse_bse_te &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-D_OPENMP'\n" > build_info.inc
printf " character(len=*), parameter :: link_line = '&\n&mpiifort &\n&-qmkl &\n&-Llib &\n&-ldmy &\n&-Lparser &\n&-lparser &\n&-lstdc++ &\n&-L/path/to/your/mkl/installation/lib/intel64 &\n&-lmkl_scalapack_lp64 &\n&-lmkl_blacs_intelmpi_lp64'\n" >> build_info.inc
printf " character(len=*), parameter :: fc = '&\n&mpiifort &\n&-qopenmp'\n" >> build_info.inc
printf " character(len=*), parameter :: fcl = '&\n&mpiifort &\n&-qmkl'\n" >> build_info.inc
printf " character(len=*), parameter :: fflags = '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST'\n" >> build_info.inc
printf " character(len=*), parameter :: llibs = '&\n&-lstdc++ &\n&-L/path/to/your/mkl/installation/lib/intel64 &\n&-lmkl_scalapack_lp64 &\n&-lmkl_blacs_intelmpi_lp64'\n" >> build_info.inc
printf " character(len=*), parameter :: incs = '&\n&-I/path/to/your/mkl/installation/include/fftw'\n" >> build_info.inc
make[2]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O2 -I/path/to/your/mkl/installation/include/fftw -c ml_ff_abinitio.f90
/home/physicstest/MD/Linux-x86_64/IntelMPI5/bin/mpiifort: line 711: ifort: command not found
makefile:167: recipe for target 'ml_ff_abinitio.o' failed
make[2]: *** [ml_ff_abinitio.o] Error 127
make[2]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
cp: cannot stat 'vasp': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/physicstest/install_here/vasp.6.4.0/build/std'
makefile:13: recipe for target 'std' failed
make: *** [std] Error 2
The make.include file is as following:
Code: Select all
# 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 = mpiifort -qopenmp
FCL = mpiifort
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
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 += $(VASP_TARGET_CPU)
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl
MKLROOT ?= /path/to/your/mkl/installation
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(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)
#FCL = mpiifort 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