<div dir="ltr">Dear QE users,<div><br></div><div>In recent days, I'have compiled QE 5.0.2 for many times using different ways in several computing centers. Surprisingly, all gave me errors. The main problem is the MKL.</div>
<div><br></div><div>The following is my steps.</div><div><br></div><div><font size="4">1. <b>I write a shell script named "fyw-configure" to proceed configure</b></font></div><div><b><br></b></div><div>export CC=icc</div>
<div>export F77=ifort</div><div>export F90=ifort</div><div>export MPIF90=mpif90</div><div>export CFLAGS=-O2</div><div>export FFLAGS=-O2</div><div>export MKL_LIB="/vol-th/lib/mklem64t"</div><div>./configure BLACS_LIBS="-L$MKL_LIB -libmkl_blacs_lp64.a" LAPACK_LIBS="-L$MKL_LIB -libmkl_lapack95_ilp64.a" SCALAPACK_LIBS="-L$MKL_LIB -libmkl_scalapack_lp64.a" BLAS_LIBS="-L$MKL_LIB -libmkl_blas95_lp64.a -libmkl_core.a -libmkl_sequential.a" <br>
</div><div><br></div><div><font size="4">2. <b>conduct fyw-configure</b></font></div><div><b><br></b></div><div>./fyw-configure --enable-parallel</div><div><br></div><div>The screen told me the following information.</div>
<div><br></div><div><div><b>The following libraries have been found:</b></div><div><b> BLAS_LIBS=-L/vol-th/lib/mklem64t -libmkl_blas95_lp64.a -libmkl_core.a -libmkl_sequential.a</b></div><div><b> LAPACK_LIBS=-L/vol-th/lib/mklem64t -libmkl_lapack95_ilp64.a</b></div>
<div><b> SCALAPACK_LIBS=-L/vol-th/lib/mklem64t -libmkl_scalapack_lp64.a</b></div><div><b> FFT_LIBS=</b></div><div><b>Please check if this is what you expect.</b></div></div><div><br></div><div><b>I'am sure</b> that these MKL files <b>indeed exist </b>in the directory of <b>/vol-th/lib/mklem64t </b>and <b>they can be called by other computing softwares without errors.</b></div>
<div><br></div><div><b><font size="4">3. make all</font></b></div><div><br></div><div><b>make all error:</b></div><div><div> pwscf.o libpw.a ../../Modules/libqemod.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a -L/vol-th/lib/mklem64t -libmkl_scalapack_lp64.a -L/vol-th/lib/mklem64t -libmkl_lapack95_ilp64.a -L/vol-th/lib/mklem64t -libmkl_blas95_lp64.a -libmkl_core.a -libmkl_sequential.a </div>
<div>ld: <b>cannot find -libmkl_scalapack_lp64.a</b></div><div>make[2]: *** [pw.x] Error 1</div><div>make[2]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW/src'</div><div>make[1]: *** [pw] Error 2</div><div>
make[1]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW'</div><div>make: *** [pw] Error 2</div><div><br></div><div><b>It seems to be a pseudo link though this file indeed exist there. </b></div><div><br></div>
<div>Maybe I hadn't compiled PWSCF for much time, some problems may be ignored by me during configure steps. I hope experienced experts here can help me to curb this problem.</div><div><br></div><div>Thank you in advance!</div>
<div><br></div><div>RegardsŁĄ</div>-- <br><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
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