<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">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>
</blockquote></div>
</blockquote></div>