<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>This may be because libxc was compiled with a different compiler
(like gfortran) instead of with ifort, refer to the post at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15222.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15222.html</a><br>
</p>
<p>Note: Instead of libxc 3.0.0, if you prefer to use the newer
version of libxc (4.0.3) [
<a class="moz-txt-link-freetext" href="http://octopus-code.org/wiki/Libxc:download">http://octopus-code.org/wiki/Libxc:download</a> ], refer to:
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html</a><br>
</p>
<div class="moz-cite-prefix">On 1/19/2018 6:52 PM, tong wei wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PN1PR0101MB1727EAF46E3C8393CAA0E56CDDEE0@PN1PR0101MB1727.INDPRD01.PROD.OUTLOOK.COM">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style>body { line-height: 1.5; }body { font-size: 10.5pt; font-family: 微软雅黑; color: rgb(0, 0, 0); line-height: 1.5; }</style>
<div><span></span><span style="color: rgb(0, 0, 0);
background-color: rgba(0, 0, 0, 0);">Dear All: </span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);"> I am installing </span><span style="color: rgb(0,
0, 0); background-color: rgba(0, 0, 0, 0);">wien2k 17.1</span><span
style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0,
0);"> on a machine of intel E5 cpu with
centos6.7-64bit, fortran compiler intel </span><span
style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt;
line-height: 1.5;">composer_xe_2011_sp1.11.339 (ifort 12.1.5) </span><span
style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt;
line-height: 1.5;">and MKL libraries.</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);"> I seems all others modules were compiled
successfully except S</span><span style="background-color:
rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;">RC_lapw0.
lapw0 was not generated. Please help.</span></div>
<div>Here is the error message from compile.msg. <span
style="font-size: 10.5pt; line-height: 1.5; background-color:
window;">The error happened on compiling "</span><span
style="font-size: 10.5pt; line-height: 1.5; background-color:
window;">inputpars.F</span><span style="font-size: 10.5pt;
line-height: 1.5; background-color: window;">".</span></div>
<div>==================</div>
<div>......</div>
<div>......</div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);">mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2011_sp1.11.339/mkl/include -DLIBXC -I/usr/local/libxc-4.0.3/include -DFFTW3 -I/usr/local/fftw3_intel12_mpich/include -DParallel -c inputpars.F<br>
inputpars.F(6): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M]<br>
use xc_f03_lib_m<br>
----------^<br>
inputpars.F(17): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T]<br>
TYPE(xc_f03_func_t) :: xc_func<br>
-----------^<br>
inputpars.F(18): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]<br>
TYPE(xc_f03_func_info_t) :: xc_info<br>
-----------^<br>
inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC]<br>
call xc_f03_func_init(xc_func,id_func_x,XC_UNPOLARIZED)<br>
........</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);">........</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);">/tmp/ifortySaxfQ.i(842): catastrophic error: Too many errors, exiting<br>
compilation aborted for inputpars.F (code 1)<br>
make[1]: *** [inputpars.o] 错误 1<br>
make[1]: Leaving directory `/usr/local/WIEN2k_17.1/SRC_lapw0'<br>
make: *** [para] 错误 2</span></div>
<div>====================</div>
<div><br>
</div>
<div>My configuration:</div>
<div><span style="color: rgb(0, 0, 0); font-size: 10.5pt;
line-height: 1.5; background-color: rgba(0, 0, 0, 0);">SYSTEm: </span><span
style="color: rgb(0, 0, 0); font-size: 10.5pt; line-height:
1.5; background-color: rgba(0, 0, 0, 0);">LI Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi))</span></div>
<div>compilers: <span style="background-color: rgba(0, 0, 0, 0);
font-size: 10.5pt; line-height: 1.5;">ifort, icc</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);">compiler and linker options:</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);">
O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br>
L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread<br>
X LIBX options: -DLIBXC -I/usr/local/libxc-3.0.0/include<br>
LIBXC-LIBS: -L/usr/local/libxc-3.0.0/lib -lxcf03 -lxc<br>
</span><span style="color: rgb(0, 0, 0); background-color:
rgba(0, 0, 0, 0);"> Summary of parallel settings :<br>
Parallel compiler : mpif90 (***from mpich3.1
compiled by </span><span style="background-color: rgba(0, 0,
0, 0); font-size: 10.5pt; line-height: 1.5;">ifort
12.1.5 20120612</span><span style="background-color: rgba(0,
0, 0, 0); font-size: 10.5pt; line-height: 1.5;">****)</span></div>
<div><span style="color: rgb(0, 0, 0); background-color: rgba(0,
0, 0, 0);"> SCALAPACK_LIBS : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64<br>
FFTW_OPT : -DFFTW3 -I/usr/local/fftw3_intel12_mpich/include <br>
FFTW_LIBS : -L/usr/local/fftw3_intel12_mpich/lib -lfftw3<br>
FFTW_PLIBS : -lfftw3_mpi<br>
ELPA_OPT : -DELPA -I/usr/local/elpa-2015.11/include/elpa-2015.11.001/elpa <br>
-I/usr/local/elpa-2015.11/include/elpa-2015.11.001/modules<br>
ELPA_LIBS : -lelpa -L/usr/local/elpa-2015.11/lib -Wl,-rpath=/usr/local/elpa-2015.11/lib<br>
FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br>
MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</span></div>
<hr style="width: 210px; height: 1px;" size="1" align="left"
color="#b5c4df">
<div><span>
<div style="FONT-SIZE: 10pt; FONT-FAMILY: verdana; MARGIN:
10px">
<div><a class="moz-txt-link-abbreviated" href="mailto:weitongwei@hotmail.com">weitongwei@hotmail.com</a></div>
</div>
</span></div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>