<div dir="ltr"><div>thanks. i worked out the example of TiC (just to make sure everygthing working fine, compared with one of the lecture of WIEN2K workshop). there are miniscule difference in values (Observed in UTILITIES--> analysis or energy values of bands in dos) but overall data is same. thanks you Mr. Gavin and Mr. Pavel for the support. <br></div><div><br></div><div>thanks <br></div><div>Ashwani Kumar<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Oct 24, 2018 at 1:57 AM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr">thank you, Program compiled successfully withour any error. I tried to remove manually but still some error occurred, Followed Mr. Gavin's method (from previous thread) for LIBXC link to R_LIBS. Done successfully. But while running an example of TiC (to check everything is fine), STDOUT file shows warning message (for lapw0 and lapw2) but program executed without error. I checked makefile, makefile.orig (and makefile.orig_14 also for lapw0) and found nothing suspicious. </div><div dir="ltr">**********************************************************************************</div><div dir="ltr">in cycle 9 ETEST: .0000154200000000 CTEST: .0009143<br>STOP LAPW0 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP LAPW1 END<br>STOP LAPW2 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP CORE END<br>Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL<br>STOP MIXER END<br>ec cc and fc_conv 1 0 1<br>in cycle 10 ETEST: .0000051000000000 CTEST: .0005302<br>STOP LAPW0 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP LAPW1 END<br>STOP LAPW2 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP CORE END<br>Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL<br>STOP MIXER END<br>ec cc and fc_conv 1 0 1<br>in cycle 11 ETEST: .0000031500000000 CTEST: .0000970<br>STOP LAPW0 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP LAPW1 END<br>STOP LAPW2 END<br>Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<br>STOP CORE END<br>Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL<br>STOP MIXER END<br>ec cc and fc_conv 1 1 1<br><br>> stop<br> ******************************************************************************************************************</div><div>Please make me understand why the warning message appearing. <br></div><div><br></div><div>thanks</div><div>Ashwani Kumar <br></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Oct 23, 2018 at 12:13 AM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com" target="_blank">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div><div>Mr. Pavel, i have just noted down your point (and will imply once i
start using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT. <br>Thanks Mr. Gavin. Earlier issue solved. Now lapw0 and lapw2 not executable which i doubt is due to LIBXC (or may not). Your previous reply indicated not to use LIBXC. I re-installed everything fresh but LIBXC setting remains there. please find the compile errors:<br></div><div>Compiling All Program: ******************************************
<span></span>
<p style="margin-bottom:0cm;line-height:100%"><font size="2">Compile time errors
(if any) were:</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">SRC_lapw0/compile.msg:Fatal
Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at
(1): No such file or directory</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">SRC_lapw0/compile.msg:make[1]:
*** [Makefile:170: inputpars.o] Error 1</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">SRC_lapw0/compile.msg:make:
*** [Makefile:119: seq] Error 2</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2"><br></font>
</p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">Check file
compile.msg in the corresponding SRC_* directory for the
</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">compilation log and
more info on any compilation problem.</font></p><font size="4"><b>
</b></font></div>**********************************************************************************************************<br><br></div>Compiling lapw0 alone : ******************************************************************************<span></span>
<p style="margin-bottom:0cm;line-height:100%">RC_lapw0 ...</p>
<p style="margin-bottom:0cm;line-height:100%">if [ -f .parallel ];
then \</p>
<p style="margin-bottom:0cm;line-height:100%"> rm -f .parallel
modules.o W2kinit.o fft_modules.o reallocate.o energy.o getff1.o
getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o setff1.o
setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \</p>
<p style="margin-bottom:0cm;line-height:100%">fi</p>
<p style="margin-bottom:0cm;line-height:100%">touch .sequential</p>
<p style="margin-bottom:0cm;line-height:100%">make ./lapw0
FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none
-DLIBXC -I/usr/include '</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Entering
directory '/home/hardy/WIEN2K/SRC_lapw0'</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Circular
pwxad4.o <- pwxad4.o dependency dropped.</p>
<p style="margin-bottom:0cm;line-height:100%">gfortran -ffree-form
-O2 -ffree-line-length-none -DLIBXC -I/usr/include -c inputpars.F</p>
<p style="margin-bottom:0cm;line-height:100%">inputpars.F:6:10:</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%"> use
xc_f03_lib_m</p>
<p style="margin-bottom:0cm;line-height:100%"> 1</p>
<p style="margin-bottom:0cm;line-height:100%">Fatal Error: Can't
open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such
file or directory</p>
<p style="margin-bottom:0cm;line-height:100%">compilation
terminated.</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: ***
[Makefile:170: inputpars.o] Error 1</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Leaving
directory '/home/hardy/WIEN2K/SRC_lapw0'</p>
<p style="margin-bottom:0cm;line-height:100%">make: ***
[Makefile:119: seq] Error 2</p>
<p style="margin-bottom:0cm;line-height:100%">make: *** No rule to
make target 'complex'. Stop.</p>
<p style="margin-bottom:0cm;line-height:100%">Copying programs</p>
<p style="margin-bottom:0cm;line-height:100%">WARNING: no
executable found in SRC_lapw0. Check compile.msg in this directory</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">done.</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">Compile time errors
(if any) were:</p>
<p style="margin-bottom:0cm;line-height:100%">SRC_lapw0/compile.msg:Fatal
Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at
(1): No such file or directory</p>
<p style="margin-bottom:0cm;line-height:100%">SRC_lapw0/compile.msg:make[1]:
*** [Makefile:170: inputpars.o] Error 1</p>
<p style="margin-bottom:0cm;line-height:100%">SRC_lapw0/compile.msg:make:
*** [Makefile:119: seq] Error 2</p>
<p style="margin-bottom:0cm;line-height:100%">**************************************************************************************************************</p><p style="margin-bottom:0cm;line-height:100%">init_lapw is executing succesfully while run_lapw shows error ***************</p><p style="margin-bottom:0cm;line-height:100%">/home/hardy/WIEN2K/lapw0: Command not found.<br>grep: lapw2*.error: No such file or directory<br><br>> stop error</p><p style="margin-bottom:0cm;line-height:100%">************************************************************************************************</p><p style="margin-bottom:0cm;line-height:100%"><br></p><p style="margin-bottom:0cm;line-height:100%">thanking you,</p><p style="margin-bottom:0cm;line-height:100%">A. Kumar<br></p><p style="margin-bottom:0cm;line-height:100%"><br>
</p><br><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Oct 22, 2018 at 12:38 AM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com" target="_blank">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Mam/Sir,<br>I am trying to install wien2k in fedora (system config. : 64 bit, i7-8700 processor-6 cores, 8 gb ram). Almost every program have this error (shown in BOLD), below is compile.msg from Pairhess program::<br>_______________________________________________________________<br>gfortran -o pairhess energy.o findneigh.o findsymm.o fixup.o gen_brav.o init.o main.o sortag.o dchdc.o errclr.o errflg.o gtfnam.o outerr.o expandset.o makehessb.o findequivs.o matcon.o rigidb2.o atomic_mass.o -ffree-form -O2 -ffree-line-length-none -L../SRC_lib /opt/libopenblas /opt/liblapack -lpthread<br><b>gfortran: error: /opt/libopenblas: No such file or directory<br>gfortran: error: /opt/liblapack: No such file or directory</b><br>make: *** [Makefile:61: pairhess] Error 1<br>__________________________________________________________________________<br></div><div>So every program is non-executable. <br></div><div><br></div><div>Thinking of missing link between gfortran /gcc , executed test command : <br></div><div>[hardy@localhost WIEN2K]$ gfortran testblas.c /path/to/OpenBLAS/libopenblas.lib -o test<br><b>gfortran: error: testblas.c: No such file or directory<br>gfortran: error: /path/to/OpenBLAS/libopenblas.lib: No such file or directory<br></b> <br></div><div>Please help.<br><br></div><div>I am very thankful to Dr. Blaha for his kind support related to WIEN2K program (his positive reply on 19/10/2018 made my task easy). <br><br></div><div>thanks,<br></div><div>Ashwani Kumar<br></div><div dir="ltr"><br></div></div></div></div>
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