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<p class="MsoNormal"><span style="color:black">Dear Laurence, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">I would like to respond to your N.B. on the absolute path. –<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">1/ <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">After I fire up ./siteconfig_lapw, and choose “O”, and then “S” (for save), it displays<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> ***********************************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> * Changing compiler options *<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> ***********************************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Changing Parallel Compiler to <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> changing Makefile in SRC_lib/blas_lapw<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black"> changing Makefile in SRC_lib/lapack_lapw<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">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”.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">But maybe this block for parallel compiler is skipped, I am not so concerned.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">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<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="font-size:12.0pt;color:#2EAEBB">bash</span><span style="font-size:12.0pt;color:black"> </span><span style="font-size:12.0pt;color:#C814C9">-c</span><span style="font-size:12.0pt;color:black"> </span><span style="font-size:12.0pt;color:#B42419">'source
/opt/intel/oneapi/setvars.sh intel64 ; exec csh'</span><span style="color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">3/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">The more concerning line is: <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Could it be the root cause for the Segment Fault error in “x lapw0”?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">Image PC Routine Line Source <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">lapw0 000000010484EE84 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">libsystem_platfor 00007FF80F4C8DFD Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">lapw0 00000001047FE935 _xcpot1_ 1 xcpot1.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">lapw0 00000001047BF484 _MAIN__ 2308 lapw0.F<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">lapw0 000000010472CC2E Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:8.5pt;font-family:Menlo;color:black">0.083u 0.110s 0:00.34 55.8% 0+0k 0+0io 949pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">I am now coming back to try to understand this “sed” error. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">4/ I do set a WIENROOT in the PATH of the login shell script file.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Jianxin<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"><span style="font-family:Times;color:black">#############################<br>
Jian-Xin Zhu, Ph.D<br>
Theoretical Division, MS B262<br>
Los Alamos National Laboratory<br>
Los Alamos, New Mexico 87545<br>
Phone: (505) 667 2363 (T-4);</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">(505) 667 6602 (CINT)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">Fax: (505) 665 4063<br>
Email: <a href="http://jxzhu.at.lanl.gov"><span style="color:#954F72">jxzhu.at.lanl.gov</span></a><br>
URL: <a href="http://cint.lanl.gov"><span style="color:#954F72">http://cint.lanl.gov</span></a><br>
##############################</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Laurence Marks <laurence.marks@gmail.com><br>
<b>Reply-To: </b>"laurence.marks@gmail.com" <laurence.marks@gmail.com><br>
<b>Date: </b>Sunday, July 10, 2022 at 12:35 PM<br>
<b>To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Cc: </b>Jianxin Zhu <jxzhu@lanl.gov><br>
<b>Subject: </b>[EXTERNAL] Re: [Wien] Wien2k with oneAPI on Mac OSX (Monterey)<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I only compiled on Linux, and I suspect Peter did as well. Maybe others have in OSX?
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">You should probably check the compiler options for anything specific to OSX, and . The errors entering xcpot1 indicates something major wrong with the compilation.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">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)?<o:p></o:p></p>
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<p class="MsoNormal">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="https://urldefense.com/v3/__http:/www.numis.northwestern.edu__;!!Bt8fGhp8LhKGRg!B8CKTbz6Hi7qXQViiz4xp_4KbpuPzRZjbBq18gwZvinvPYVLLy4CNaqjzOGNoPX6aZqwfA7B7oV33VcmmU9l6Fa7$" target="_blank">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Sun, Jul 10, 2022, 1:01 PM Zhu, Jianxin via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear All, <br>
<br>
Recently I upgraded my Mac OSX system to Monterey.<br>
I also downloaded and installed Intel oneAPI 2022.1.0 on the system.<br>
<br>
1/ The compilation of wien2k.21.1 (and wien2k.19.1) seems to be successful. <br>
[I only want to install the k-point coarse-grained wien2k on the system. <br>
After I enter "O" (Compiling Options) and then "S" (Save and Quit), the following
<br>
comes up<br>
<br>
***********************************************************************<br>
* Changing compiler options *<br>
***********************************************************************<br>
<br>
Changing Parallel Compiler to <br>
<br>
sed: 1: "/Users/jxzhu/wien2k.19. ...": invalid command code j<br>
<br>
...<br>
<br>
I suspect this is due to the missing of $MPR variable value and hope it has no impact to the non-MPI installation.]<br>
<br>
2/ The severe problem comes up during the run-time stage. For example, for TiC, <br>
<br>
..../TiC] jxzhu% x lapw0<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source <br>
lapw0 000000010D2EAE84 Unknown Unknown Unknown<br>
libsystem_platfor 00007FF801D93DFD Unknown Unknown Unknown<br>
lapw0 000000010D29A935 _xcpot1_ 1 xcpot1.f<br>
lapw0 000000010D25B484 _MAIN__ 2308 lapw0.F<br>
lapw0 000000010D1C8C2E Unknown Unknown Unknown<br>
0.086u 0.037s 0:00.16 68.7% 0+0k 0+0io 186pf+0w<br>
error: command /Users/jxzhu/wien2k.21.1/lapw0 lapw0.def failed<br>
<br>
This problem occurs regardless of wien2k being 21.1 or 19.1.<br>
[Since I am using tcsh shell, I have execute the following to run jobs<br>
bash -c 'source /opt/intel/oneapi/<a href="https://urldefense.com/v3/__http:/setvars.sh__;!!Bt8fGhp8LhKGRg!B8CKTbz6Hi7qXQViiz4xp_4KbpuPzRZjbBq18gwZvinvPYVLLy4CNaqjzOGNoPX6aZqwfA7B7oV33VcmmRHWC5x8$">setvars.sh</a> intel64 ; exec csh'<br>
]<br>
<br>
<br>
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.
<br>
But I am not sure if it is for Linux or Mac system.<br>
<br>
I wonder if any community member has encountered the same problem. <br>
Any thoughts and suggestions are appreciated. <br>
<br>
Best,<br>
<br>
Jianxin<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
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SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!B8CKTbz6Hi7qXQViiz4xp_4KbpuPzRZjbBq18gwZvinvPYVLLy4CNaqjzOGNoPX6aZqwfA7B7oV33VcmmdRC3_Ih$" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></p>
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