VSP install problem on centos 7

[shirin_akter1]

hello
I am beginner in VASP.
As per guide line of this (https://www.vasp.at/wiki/index.php/Pers ... stallation) link I am not able install VASP. i am getting following error when i run command: # make DEPS=1 -j.
I need your help

error
==============================
gfortran: error: unrecognized command line option â-ffpe-summary=noneâ
gfortran: error: unrecognized command line option â-ffpe-summary=noneâ
gfortran: error: unrecognized command line option â-ffpe-summary=noneâ
gfortran: error: unrecognized command line option â-fallow-argument-mismatchâ
gfortran: error: unrecognized command line option â-fallow-argument-mismatchâ
gfortran: error: unrecognized command line option â-fallow-argument-mismatchâ
gfortran: error: unrecognized command line option â-ffpe-summary=noneâ
gfortran: error: unrecognized command line option â-fallow-argument-mismatchâ
mpif90 -fopenmp -ffree-form -ffree-line-length-none -w -ffpe-summary=none -march=native -fallow-argument-mismatch -O2 -I/usr/include -I/usr/lib64/gfortran/modules/openmpi-x86_64 -c ml_ff_taglist.f90

[andreas.singraber]

Hello!

Welcome to the VASP forum! It seems you are using a rather old version of the GNU compiler. As far as I know -fallow-argument-mismatch was introduced in version 10 but -ffpe-summary dates back to 4.9. Can you please check which compiler version you are using by executing

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gfortran --version

Can you try to remove both command line options from the makefile.include file and check whether it is then possible to compile the code? If that does not work and your compiler is old (< 7.5) I would recommend to update the compiler first, maybe there is some extra repositories for CentOS from which you can retrieve updated versions. Note: GCC 8 is not compatible with VASP.

Best,
Andreas Singraber

[shirin_akter1]

Hello
Thanks for your suggestion.

Now i am trying to install vasp 6.3.1 in Ubuntu 20.04 version as per guide line in
wiki/index.php/Personal_computer_installation
but now i am getting another error when i have executed following command whereas i have followed guide line .

command# make DEPS=1 -j

error
====

/usr/bin/ld: linpack_double.f:(.text+0x672): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xb33): undefined reference to `dzasum_'
/usr/bin/ld: linpack_double.f:(.text+0xb62): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xbf0): undefined reference to `zdotc_'
/usr/bin/ld: linpack_double.f:(.text+0xce1): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xcfd): undefined reference to `dzasum_'
/usr/bin/ld: linpack_double.f:(.text+0xd2c): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xda1): undefined reference to `zaxpy_'
/usr/bin/ld: linpack_double.f:(.text+0xe79): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xeb8): undefined reference to `dzasum_'
/usr/bin/ld: linpack_double.f:(.text+0xee7): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0xf42): undefined reference to `zdscal_'
/usr/bin/ld: linpack_double.f:(.text+0x102b): undefined reference to `zaxpy_'
/usr/bin/ld: linpack_double.f:(.text+0x1172): undefined reference to `dzasum_'
/usr/bin/ld: linpack_double.f:(.text+0x11a1): undefined reference to `zdscal_'
/usr/bin/ld: lib/libdmy.a(linpack_double.o): in function `zgedi_':
linpack_double.f:(.text+0x15d5): undefined reference to `zscal_'
/usr/bin/ld: linpack_double.f:(.text+0x1708): undefined reference to `zaxpy_'
/usr/bin/ld: linpack_double.f:(.text+0x1829): undefined reference to `zaxpy_'
/usr/bin/ld: linpack_double.f:(.text+0x1890): undefined reference to `zswap_'
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:132: vasp] Error 1
make[2]: Leaving directory '/home/bcsir/vasp.6.3.1/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/home/bcsir/vasp.6.3.1/build/std'
make: *** [makefile:17: std] Error 2
==================================

Please help me

[andreas.singraber]

Hello!

It seems you are missing some functions from LAPACK during the linking stage. Can you please post the contents of your makefile.include file and post the output of

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sudo apt install make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

Thank you!

Best,
Andreas Singraber

[shirin_akter1]

Hello
Thank you so much.
I have changed again make include file as per guide line, after change make.include file the command make DEPS=1 -j executed without error.
After execution above command I have run "make test_all" command and I am getting following warning

ALGO = GW0 will be deprecated in future releases. Please use ALGO = EVGW0 from now on.

please advise.

[andreas.singraber]

Hello!

Ok great! No need to worry about this warning message, as long as your testsuite passes with

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==================================================================
SUCCESS: ALL SELECTED TESTS PASSED
==================================================================

at the very end of testsuite/testsuite.log everything is fine!

Best,
Andreas Singraber