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

2022-08-04 Thread Gavin Abo 
The sed may need different arguments for macOS based on webpages at the 
following two links:


https://stackoverflow.com/questions/29081799/sed-1-invalid-command-code-f

https://stackoverflow.com/questions/19456518/error-when-using-sed-with-find-command-on-os-x-invalid-command-code

WIEN2k I installed in Linux using oneAPI 2021.6.0 as described at the 
following link:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21943.html

It is not shown in the above link, but the TiC example from the WIEN2k 
userguide did run and the calculation did complete the scf cycles just 
fine.


The SIGSEGV error I think is likely not related to the sed error.  I 
don't have MacOS, such that that I'm unable help troubleshot the error.


There were two links that helped me in the past with SIGSEGV errors.  So 
they might help you as well, they are:


https://www.intel.com/content/www/us/en/developer/articles/troubleshooting/determining-root-cause-of-sigsegv-or-sigbus-errors.html

http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html

Kind Regards,

Gavin
WIEN2k user

On 8/4/2022 8:54 AM, Zhu, Jianxin via Wien wrote:


Dear Laurence,

I would like to respond to your N.B. on the absolute path. –

1/

After I fire up ./siteconfig_lapw, and choose “O”, and then “S” (for 
save), it displays


   ***

   *                     Changing compiler options       *

   ***

  Changing Parallel Compiler to

sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j

  changing Makefile in SRC_lib/blas_lapw

  changing Makefile in SRC_lib/lapack_lapw

…

Since I only want to install the non-MPI version of the code, I don’t 
understand why there is a header “Changing Parallel Compiler to”.


But maybe this block for parallel compiler is skipped, I am not so 
concerned.


2/ oneAPI on Mac has a strange way to set up on tcsh shell that I am 
using. It is advised that we do the following on an open terminal not 
placed into the login shell script file


bash-c'source /opt/intel/oneapi/setvars.sh intel64 ; exec csh'

3/

The more concerning line is:

sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j

Could it be the root cause for the Segment Fault error in “x lapw0”?

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image             PC                Routine            Line   Source

lapw0             00010484EE84  Unknown   Unknown  Unknown

libsystem_platfor  7FF80F4C8DFD  Unknown             Unknown  Unknown

lapw0             0001047FE935  _xcpot1_   1  xcpot1.f

lapw0             0001047BF484  _MAIN__   2308  lapw0.F

lapw0             00010472CC2E  Unknown   Unknown  Unknown

0.083u 0.110s 0:00.34 55.8% 0+0k 0+0io 949pf+0w

I am now coming back to try to understand this “sed” error.

4/ I do set a WIENROOT in the PATH of the login shell script file.

Best,

Jianxin

#
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);

(505) 667 6602 (CINT)

Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov 
URL: http://cint.lanl.gov 
##

*From: *Laurence Marks 
*Reply-To: *"laurence.ma...@gmail.com" 
*Date: *Sunday, July 10, 2022 at 12:35 PM
*To: *A Mailing list for WIEN2k users 
*Cc: *Jianxin Zhu 
*Subject: *[EXTERNAL] Re: [Wien] Wien2k with oneAPI on Mac OSX (Monterey)

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 
 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

 

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

2022-08-04 Thread Zhu, Jianxin via Wien 
Dear Laurence,

I would like to respond to your N.B. on the absolute path. –

1/
After I fire up ./siteconfig_lapw, and choose “O”, and then “S” (for save), it 
displays

   ***
   *  Changing compiler options  *
   ***

Changing Parallel Compiler to

sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j
changing Makefile in SRC_lib/blas_lapw
changing Makefile in SRC_lib/lapack_lapw
…

Since I only want to install the non-MPI version of the code, I don’t 
understand why there is a header “Changing Parallel Compiler to”.
But maybe this block for parallel compiler is skipped, I am not so concerned.

2/ oneAPI on Mac has a strange way to set up on tcsh shell that I am using. It 
is advised that we do the following on an open terminal not placed into the 
login shell script file
bash -c 'source /opt/intel/oneapi/setvars.sh intel64 ; exec csh'


3/
The more concerning line is:
sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j

Could it be the root cause for the Segment Fault error in “x lapw0”?

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
lapw0  00010484EE84  Unknown   Unknown  Unknown
libsystem_platfor  7FF80F4C8DFD  Unknown   Unknown  Unknown
lapw0  0001047FE935  _xcpot1_1  xcpot1.f
lapw0  0001047BF484  _MAIN__  2308  lapw0.F
lapw0  00010472CC2E  Unknown   Unknown  Unknown
0.083u 0.110s 0:00.34 55.8% 0+0k 0+0io 949pf+0w

I am now coming back to try to understand this “sed” error.


4/ I do set a WIENROOT in the PATH of the login shell script file.

Best,

Jianxin


#
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov
URL: http://cint.lanl.gov
##


From: Laurence Marks 
Reply-To: "laurence.ma...@gmail.com" 
Date: Sunday, July 10, 2022 at 12:35 PM
To: A Mailing list for WIEN2k users 
Cc: Jianxin Zhu 
Subject: [EXTERNAL] Re: [Wien] Wien2k with oneAPI on Mac OSX (Monterey)

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 
mailto:wien@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  PCRoutineLineSource
lapw0  00010D2EAE84  Unknown   Unknown  Unknown
libsystem_platfor  7FF801D93DFD  Unknown   Unknown  Unknown
lapw0  00010D29A935  _xcpot1_1  xcpot1.f
lapw0  00010D25B484  _MAIN__  2308  lapw0.F
lapw0  00010D1C8C2E  Unknown   Unknown  Unknown
0.086u 0.037s 0:00.16 68.7% 0+0k 0+0io 186pf+0w
error: