In addition, the newest (?) pgi version 6.1 does not work for WIEN2k. I suffered this problem two or three weeks ago. <br> <br> Best,<br><br><b><i>Peter Blaha <pblaha@theochem.tuwien.ac.at></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> We had several similar messages in the last couple of month (and I had similar<br>experience myself last year):<br><br>In essence: the pgi compiler (newer versions ?, maybe only 64bit version ?) has<br>sevire problems with higher optimization (-fast,...) and produces wrong code.<br><br>It seems to help to goto -O0 (or some other lower optimization), but this<br>will make the code very slow.<br>Evenutally you should compile everything first with -o0, and later on<br>graduately test higher opt. (for timeconsuming routines).<br><br>Alternatively, install the Intel ifort9.0 compiler, which is faster and <br>has less bugs (and is
free).<br><br>Regards<br><br>> Dear all,<br>> <br>> Now, I am trying to compile wien2k on AMD-Opteron-64 machine (Red Hat Linux<br>> 3.2.3-42). My Wien2k version is WIEN2k_04.6 (Release 21/06/2004). The fortran<br>> and C compiler in the machine is pgf90 and gcc, respectively. Actually, I use<br>> the recommend compiler option:<br>> current:FOPT:-Mfreeform -fast -Kieee<br>> current:FPOPT:-Mfreeform -fast -Kieee<br>> current:LDFLAGS:-L../SRC_lib<br>> current:DPARALLEL:'-DParallel'<br>> current:R_LIBS:-llapack_lapw -lblas<br>> current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas<br>> -lredist -ltools -lscalapack-lfblacs -lblacs -lmpi<br>> <br>> The compile worked fine based on the above option. While the problem was<br>> coming, when I try to do a samll test, Pd bulk. The first iteration can work,<br>> but it will stop at the "x lapw1" in the second iteration, due to SELECT -<br>> ERROR. Actually, it
should not be hapened. Because, I did the same system on<br>> other linux cluster, which use optimum compiler option. Everything was fine.<br><br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><p>
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