[Wien] Wien2k with oneAPI on Mac OSX (Monterey)

[Laurence Marks]

I only compiled on Linux, and I suspect Peter did as well. Maybe others
have in OSX?

You should probably check the compiler options for anything specific to
OSX, and . The errors entering xcpot1 indicates something major wrong with
the compilation.

N.B., it may not matter but I do not understand why you have a full path in
the parallel compiler. More normal is to setup your PATH variable properly,
then just use the short name. Did you source the Intel script to set the
environment (needed)?

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 10, 2022, 1:01 PM Zhu, Jianxin via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> Dear All,
>
> Recently I upgraded my Mac OSX system to Monterey.
> I also downloaded and installed  Intel oneAPI 2022.1.0 on the system.
>
> 1/ The compilation of  wien2k.21.1 (and wien2k.19.1) seems to be
> successful.
> [I only want to install the k-point coarse-grained wien2k on the system.
> After I enter "O" (Compiling Options) and then "S" (Save and Quit), the
> following
> comes up
>
>    ***********************************************************************
>    *                      Changing compiler options                      *
>    ***********************************************************************
>
>     Changing Parallel Compiler to
>
> sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j
>
> ...
>
> I suspect this is due to the missing of $MPR variable value and hope it
> has no impact to the non-MPI installation.]
>
> 2/ The severe problem comes up during the run-time stage. For example, for
> TiC,
>
> ..../TiC] jxzhu% x lapw0
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> lapw0              000000010D2EAE84  Unknown               Unknown  Unknown
> libsystem_platfor  00007FF801D93DFD  Unknown               Unknown  Unknown
> lapw0              000000010D29A935  _xcpot1_                    1
> xcpot1.f
> lapw0              000000010D25B484  _MAIN__                  2308  lapw0.F
> lapw0              000000010D1C8C2E  Unknown               Unknown  Unknown
> 0.086u 0.037s 0:00.16 68.7%     0+0k 0+0io 186pf+0w
> error: command   /Users/jxzhu/wien2k.21.1/lapw0 lapw0.def   failed
>
> This problem occurs regardless of wien2k being 21.1 or 19.1.
> [Since I am using tcsh shell, I have execute the following to run jobs
> bash -c 'source /opt/intel/oneapi/setvars.sh intel64 ; exec csh'
> ]
>
>
> I read the group mailing list and see the thread by Peter and Laurence in
> early 2021 indicating the code should run fine with oneAPI.
> But I am not sure if it is for Linux or Mac system.
>
> I wonder if any community member has encountered the same problem.
> Any thoughts and suggestions are appreciated.
>
> Best,
>
> Jianxin
>
>
>
>
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