vasp-6.4.3 with aocc 5.0.0 compiling error

[rodrigo_mejia]

Dear vasp support team,

I am trying to compile vasp 6.4.3 in a new cluster with AMD EPYC 9454 processors. I am using the aocc 5.0.0 compiler with the aocl 5.0.0 libraries (liblis, libflame, libscalapack, lilbfftw), which were provided by the cluster admin team.

Unfortunately the compilation fails with the following error message:

Code: Select all

 
mpif90 -ffree-form -ffree-line-length-none -w  -fbackslash -march=native -O2 -I/software/bwhpc/common/lib/aocl/5.0.0/aocc/include -I/home/ka/ka_scc/ka_an9294/Programs/uc3-software_admin/hdf5/1.14.6_aocc-5.0.0_openmpi/include  -c incar_reader.f90
./incar_reader.inc:147:45:

  147 |             call xml_incar_v(key, TYPE_CHECK, idum, rdum, cdum, val, sdum, size(val))
 ...
 Error: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1)
./incar_reader.inc:145:44:

  145 |             call xml_incar_v(key, TYPE_CHECK, val, rdum, cdum, ldum, sdum, size(val))
      |                                            1
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar)
make[2]: *** [makefile:195: incar_reader.o] Error 1
make[2]: Leaving directory '/pfs/data6/home/ka/ka_scc/ka_an9294/Programs/uc3-software_admin/vasp/vasp-6.5.1/vasp.6.5.1/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/pfs/data6/home/ka/ka_scc/ka_an9294/Programs/uc3-software_admin/vasp/vasp-6.5.1/vasp.6.5.1/build/std'
make: *** [makefile:17: std] Error  

You can find the complete compilation log within the attached zip file.

There is a somewhat similar issue in the forum, where the accepted answer (https://w.vasp.at/forum/viewtopic.php?p=23217#p23229) suggests the following:

- switch to a different preprocessor e.g. cpp.
- Add -ffree-form to the preprocessor (CPP in the makefile.include).
- Rename the files that fail to .F90 (note that would require changes to the makefile as well).

Thus I would like to know explicitly what these changes to the makefile are to test them.
Or if not the case, what else could I try to complete my installation?

As additional info, the makefile.include I am employing, which is an adaptation from https://www.vasp.at/wiki/index.php/Make ... _ompi_aocl , can be found in the attachments.
I had to adapt the FFLAGS in line 25 from:

Code: Select all

-w -fno-fortran-main -Mbackslash

to:

Code: Select all

-w  -fbackslash

Because I was getting this other error message:

Code: Select all

gfortran: error: unrecognized command-line option ‘-fno-fortran-main’
gfortran: error: unrecognized command-line option ‘-Mbackslash’; did you mean ‘-fbackslash’?

[marie-therese.huebsch]

Hello,

I am a bit confused which version you are trying to compile. In the title and test you say 6.4.3, then in the name of the zip it says 5.4.3 and finally in the log file I see that it is 6.5.1... Can you please clarify this point?

Marie-Therese

[rodrigo_mejia]

Hi,

Sorry for the confusion I have caused. Indeed my report was supposed to concern version 6.4.3. Things got mixed because I am also trying to compile 6.5.1 in the same computer using the same aocc and aocl, for which I am getting the same error as in 6.4.3.

I have checked the zip file from the first post. It contains the makefile.include and log of the failed installation with vasp 6.5.1. The name was a bad combination of typo and mixup of the versions.

I think this set of mistakes make this topic post confusing for other users who might face such an issue in the future. Thus, I would like to request the removal of the original post.
If this is accepted I will create a new post after correcting any conflicts in naming, etc.

Once again sorry for the inconveniences.

Best regards,
Rodrigo

[marie-therese.huebsch]

Thank you for the clarification and the suggestion. I will wait for your new post and then remove this one entirely.

Best regards,
Marie-Therese