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VASP.6.1.2 compilation error

Posted: Thu Nov 26, 2020 10:44 am
by gohar_manukyan
Dear users and admins of VASP,

I've trying to find solution for the following problem: I am installing VASP.6.1.2 on the instance of the virtual cluster. I have made the necessary changes to the "makefile.include" file of vasp.6.1.2_patched. To compile VASP, when I execute following command in "~/vasp.6.1.2_patched/":

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[root@hpc-master vasp.6.1.2_patched]# make std gam ncl
I got a problem. How can I fix it?

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if [ ! -d build/std ] ; then mkdir build/std  ; fi; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
make[1]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/lib'
make libdmy.a
make[3]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/lib'
make[3]: `libdmy.a' is up to date.
make[3]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/lib'
make[2]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/parser'
make libparser.a
make[3]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/parser'
make[3]: `libparser.a' is up to date.
make[3]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/parser'
make[2]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std'
mpif90 -ffree-form -ffree-line-length-none -w -march=native -O2 -I/opt/ohpc/pub/libs/gnu8/openmpi3/fftw/3.3.8/include -c mgrid_struct.f90
gcc -E -P -C -w wave_struct.F >wave_struct.f90 -DHOST=\"LinuxGNU\" -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=4000 -Davoidalloc -Dvasp6 -Duse_bse_te -Dtbdyn -Dfock_dblbuf -DNGZhalf
symbol.inc:580:0:

 [b]#pragma GCC error "Compilation of VASP with gfortran is currently supported only up to gfortran version 7 ... sorry"[/b]
 
Error: Compilation of VASP with gfortran is currently supported only up to gfortran version 7 ... sorry
make[2]: *** [wave_struct.f90] Error 1
make[2]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/centos/VASP_6.1.2_patched/vasp.6.1.2_patched/build/std'
make: *** [std] Error 2
My gfortran and gcc versions are high:

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[root@hpc-master ~]# gfortran --version
[b]GNU Fortran (GCC) 8.3.0[/b]
Copyright (C) 2018 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

[root@hpc-master ~]# gcc --version
[b]gcc (GCC) 8.3.0[/b]
Copyright (C) 2018 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
I tried to lower gfortran version 8.3.0 to gfortran version 7.3.0 on the system Centos 7 to solve the VASP.6.1.2 compilation problem. But OpenHPC uses gcc version 8.3.0 and has a number of package dependencies. Now I need to solve the VASP.6.1.2 compilation error. How can I solve it?

Many thanks for your help!



Best regards,
Gohar

Re: VASP.6.1.2 compilation error

Posted: Fri Nov 27, 2020 7:30 am
by ferenc_karsai
At the moment VASP doesn't work on the latest gfortran versions due to some changes in the standard that conflict with some critical parts of the code. This issue is adressed and will be solved in a future update.

At the moment there is no work around as of using gfortran 7.x versions or go to another compiler (intel or pgi).