<div>Thanks, Peter. However,<span class="q"><br>Quite strange. Aparently, gtfnam works, otherwise lapw0 should not work<br>either.<br>Are you running in parallel or sequential ?<br></span>*******************<br>>We are running in sequential.
<br><span class="q"><br>try x lapw1 (-up / -c if you have got a case.in1c file or spinpol.)<br>or lapw1(c) (up)lapw1.def<br>Does this work ?<br></span>********************<br>>We have tried but the same error message.
<br><span class="q"><br>Otherwise recompile with -O0 -Mfreeform only (I seem to remember that<br>-fast did not work (or produced wrong results ?) with pgi 6.0 compiler<br>(on Intel Xeon system), while it was fine with pgi
5.2 ???)<br>Anyway, at least for Intel systems the ifort is much faster than pgi<br>(don't know about Opterons).<br></span>**********************<br>>This makes no difference, either. We use pgi 5.2, I think.<br><span>
</span></div>
<div>Do you have any other suggestions?<br>Best Regards</div>
<div> </div>
<div><br> </div>
<div><span class="gmail_quote">2005/6/29, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Quite strange. Aparently, gtfnam works, otherwise lapw0 should not work<br>either.<br>Are you running in parallel or sequential ?
<br><br>try x lapw1 (-up / -c if you have got a case.in1c file or spinpol.)<br>or lapw1(c) (up)lapw1.def<br><br>Does this work ?<br><br>Otherwise recompile with -O0 -Mfreeform only (I seem to remember that<br>
-fast did not work (or produced wrong results ?) with pgi 6.0 compiler<br>(on Intel Xeon system), while it was fine with pgi 5.2 ???)<br>Anyway, at least for Intel systems the ifort is much faster than pgi<br>(don't know about Opterons).
<br><br>Regards<br><br>><br>> We are running wien2k_05 on a machine of AMD Operton 2.4GHz,64-bit with<br>> Turbo Linux 8.0 for AMD64 system and the pgi (64-bit ) compiler. The<br>> compiler progress is OK, however, when we run the scf cycle,after the lapw0,
<br>> an error occured in the lapw1 progrss with the message :" GTFNAM: exactly<br>> one command line argument has to be given ". We dont know what it means and<br>> how to deal with this problem, can anybody give a suggestion?Thanks very
<br>> much.<br>><br>> the comlication conditions and hardware are as follows:<br>> AMD Operton 2.4GHz, 64-bit<br>> Turbo Linux 8.0 for AMD64<br>> pgi (64-bit) compiler<br>> Recommended options for system linuxpgi are:
<br>> Compiler options -Mfreeform -fast -Kieee<br>> Linker Flags: -L../SRC_lib<br>> Preprocessor flags: '-DPrarllel'<br>> R_LIB (LAPACK+BLAS): -llapack_lapw -lblas<br>> Current settings:<br>> O Compiler options: -tp=k8-64 -fast -Mfreeform -Mcache_align
<br>> L Linker Flags: -L/home/user/sjtusmlt/.pgi/linux86-64/5.2/libso<br>> -L/home/user/sjtusmlt/.acml/pgi64/lib<br>> P Preprocessor flags '-DParallel'<br>> R R_LIB (LAPACK+BLAS): -lacml -lpthread -lm -lg2c -lpgc
<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: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------
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