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

Zhu, Jianxin jxzhu at lanl.gov
Sun Jul 10 20:01:05 CEST 2022


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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