<div dir="auto"><div><div>Try -O2 rather than -O3. With ifort I never found O3 useful. Sometimes -pad was dodgy.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">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</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Oct 27, 2024, 13:17 Michael Fechtelkord via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>
<br>
<br>
the libxc problem does not longer exist. I used the newest ifx version <br>
now. Most parts of WIEN2k compile without problems. Two source files <br>
still make problems.<br>
<br>
<br>
1) charge.f (in different source directories, same error always)<br>
<br>
mpiifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML <br>
-traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include <br>
-qopenmp -DParallel -c charge.f<br>
#0 0x000000000310cce1<br>
#1 0x00000000031715d7<br>
#2 0x0000000003171705<br>
#3 0x0000148436a57980<br>
#4 0x0000000002291d60<br>
#5 0x00000000044a6048<br>
#6 0x0000000002a7aa37<br>
#7 0x0000000002a7a57c<br>
#8 0x0000000002c4c4ca<br>
#9 0x00000000029b8173<br>
#10 0x00000000028743b2<br>
#11 0x000000000260103c<br>
#12 0x000000000260022d<br>
#13 0x0000000002600181<br>
#14 0x00000000029ddd62<br>
#15 0x00000000025a617c<br>
#16 0x00000000022e8064<br>
#17 0x00000000022e7e89<br>
#18 0x000000000225e401<br>
#19 0x000000000225e131<br>
#20 0x000000000237461a<br>
#21 0x00000000023743f1<br>
#22 0x00000000028924e9<br>
#23 0x00000000030a9e9a<br>
#24 0x00000000030a7bd7<br>
#25 0x00000000030537eb<br>
#26 0x000000000322f884<br>
#27 0x0000148436a40eec<br>
#28 0x0000148436a40fb5 __libc_start_main + 135<br>
#29 0x0000000002e8a34e<br>
<br>
charge.f: error #5633: **Internal compiler error: segmentation violation <br>
signal raised** Please report this error along with the circumstances in <br>
which it occurred in a So<br>
ftware Problem Report. Note: File and line given may not be explicit <br>
cause of this error.<br>
compilation aborted for charge.f (code 3)<br>
<br>
2) SearchZ_tmp_.F<br>
<br>
ifx -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML <br>
-traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -c <br>
SearchZ_tmp_.F<br>
#0 0x000000000310cce1<br>
#1 0x00000000031715d7<br>
#2 0x000000000315cfda<br>
#3 0x0000000003073fb6<br>
#4 0x00000000030c411e<br>
#5 0x00000000031063e6<br>
#6 0x000000000310002f<br>
#7 0x00000000030fe080<br>
#8 0x00000000030fd24d<br>
#9 0x00000000031bf819<br>
#10 0x00000000031bfe05<br>
#11 0x00000000031bcff8<br>
#12 0x00000000031bf819<br>
#13 0x00000000031bfe05<br>
#14 0x00000000031c2909<br>
#15 0x00000000031bf819<br>
#16 0x00000000031bcc3e<br>
#17 0x00000000031bf819<br>
#18 0x000000000305397b<br>
#19 0x0000000003053317<br>
#20 0x000000000322f884<br>
#21 0x000015481a240eec<br>
#22 0x000015481a240fb5 __libc_start_main + 135<br>
#23 0x0000000002e8a34e<br>
<br>
SearchZ_tmp_.F(114): error #5623: **Internal compiler error: internal <br>
abort** Please report this error along with the circumstances in which <br>
it occurred in a Software Prob<br>
lem Report. Note: File and line given may not be explicit cause of this <br>
error.<br>
call RTBIS(RHOSTM,X1,X2,XACC,CTarget,ISTM,RT)<br>
---------------------------^<br>
compilation aborted for SearchZ_tmp_.F (code 3)<br>
<br>
<br>
Best regards,<br>
<br>
Michael<br>
<br>
<br>
<br>
<br>
Am 27.10.2024 um 15:21 schrieb Michael Fechtelkord via Wien:<br>
> Dear all,<br>
><br>
><br>
> just a few new results and informatuion using the Intel ifx compiler. <br>
> ELPA, FFTW, LIBXC and MPICH compile fine and also check procedure <br>
> shows no errors.<br>
><br>
><br>
> WIEN2k seems to have problems when using no explicit types for <br>
> variables. A short summary of the errors all in libxc_mod.F:<br>
><br>
> SRC_lapw0/compile.msg:libxc_mod.F(4): error #7002: Error in opening <br>
> the compiled module file. Check INCLUDE paths. [XC_F03_LIB_M]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type <br>
> name has not been declared. [XC_F03_FUNC_T]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type <br>
> name has not been declared. [XC_F03_FUNC_INFO_T]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_FUNC_X]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_UNPOLARIZED]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_FUNC_C]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_POLARIZED]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_INFO_C]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_INFO_X]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(4): error #7002: Error in opening <br>
> the compiled module file. Check INCLUDE paths. [XC_F03_LIB_M]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type <br>
> name has not been declared. [XC_F03_FUNC_T]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type <br>
> name has not been declared. [XC_F03_FUNC_INFO_T]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_FUNC_X]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_UNPOLARIZED]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_FUNC_C]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_POLARIZED]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_INFO_C]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_INFO_X]<br>
> SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not <br>
> have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS]<br>
><br>
> In addition Segmenation violation signals occur in several modules.<br>
><br>
><br>
> Best regards<br>
><br>
> Michael<br>
><br>
-- <br>
Dr. Michael Fechtelkord<br>
<br>
Institut für Geologie, Mineralogie und Geophysik<br>
Ruhr-Universität Bochum<br>
Universitätsstr. 150<br>
D-44780 Bochum<br>
<br>
Phone: +49 (234) 32-24380<br>
Fax: +49 (234) 32-04380<br>
Email: <a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" rel="noreferrer noreferrer" target="_blank">Michael.Fechtelkord@ruhr-uni-bochum.de</a><br>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" rel="noreferrer noreferrer noreferrer" target="_blank">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a><br>
<br>
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</blockquote></div></div></div>