Hi.<br>
<br>
Sorry if it looks like a stupidy question (and it is), but I'm quite bad on C (fortran addicted).<br>
<br>
I found 4 entries in the file like the one you told me to change. May I change all them, or which ones?<br>
<br>
Thanks a lot,<br>
<br>
Jones<br><br><div><span class="gmail_quote">On 4/26/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Jones de Andrade wrote:<br>> Hi all.<br>><br>> Well, some time ago I decided to bench gromacs on AMD64 machines<br>> compiled with different compilers (both single and double precision,<br>> both internal and external blas and lapack, just FFTw 3 for fourier)
<br>> in order to see which one performs better.<br>><br>> To time, I have available GCC, PGI and Intel compilers. Pathscale is a<br>> future option.<br>><br>> Unfortunatelly, I was able to properly compile it just with GCC (all 4
<br>> flavours, despite the fact that the external libraries of ACML didn't<br>> seem to improve so much the performance as I expected), but failed on<br>> both PGI and Intel compilers at different points. So, I'm asking for
<br>> help on those compilation issues.<br>><br>> For Intel, the compilation ends up with a segmentation fault at the<br>> following point:<br>><br>> ***********************************************************************************
<br>> ./mknb -software_invsqrt<br>> >>> Gromacs nonbonded kernel generator (-h for help)<br>> >>> Generating single precision functions in C.<br>> >>> Using Gromacs software version of 1/sqrt(x).
<br>> make[5]: *** [kernel-stamp] Falha de segmentação<br>> make[5]: Leaving directory<br>> `/home/johannes/src/gromacs/gromacs-3.3/src/gmxlib/nonbonded/nb_kernel'<br>> make[4]: ** [all-recursive] Erro 1<br>
> ***********************************************************************************<br>><br>> And, for PGI, it dies at the following point (after using the<br>> --without-x --without-motif-libraries -- without-motif-includes flags
<br>> for configure):<br>><br>> ****************************************************************************************<br>> source='gmx_sgangle.c' object='gmx_sgangle.lo' libtool=yes \<br>> DEPDIR=.deps depmode=none /bin/sh ../../config/depcomp \
<br>> /bin/sh ../../libtool --mode=compile --tag=CC<br>> /usr/local/pgi/linux86-64/6.0/bin/pgcc -DHAVE_CONFIG_H -I. -I.<br>> -I../../src -I../../include<br>> -DGMXLIBDIR=\"/usr/local/bin/chemistry/gromacs/PSI//share/top\"
<br>> -I/usr/local/lib64/fftw/pgi/include -tp=k8-64 -fastsse -Mipa=fast<br>> -Mipa=inline -c -o gmx_sgangle.lo gmx_sgangle.c<br>> /usr/local/pgi/linux86-64/6.0/bin/pgcc -DHAVE_CONFIG_H -I. -I.<br>> -I../../src -I../../include
<br>> -DGMXLIBDIR=\"/usr/local/bin/chemistry/gromacs/PSI//share/top\"<br>> -I/usr/local/lib64/fftw/pgi/include -tp=k8-64 -fastsse -Mipa=fast<br>> -Mipa=inline -c gmx_sgangle.c -o gmx_sgangle.o<br>> PGC-S-0090-Scalar data type required for logical expression
<br>> (gmx_sgangle.c: 313)<br>> PGC-S-0090-Scalar data type required for logical expression<br>> (gmx_sgangle.c: 320)<br>> PGC/x86-64 Linux/x86-64 6.0-5: compilation completed with severe errors<br>> **************************************************************************************
<br>><br>Shitty compiler...<br><br>replace in the header of the function<br>matrix box,<br>by<br>rvec *box<br><br><br>> Did anyone run into those problems before when trying to compile<br>> gromacs with those compilers?
<br>><br>> Any help will be very welcome. :)<br>><br>> Thanks a lot in advance,<br>><br>> Jones<br>><br>> P.S.: I'm using the "mixed" run simulation of the "tutor" directory as<br>
> a compilation test.<br>> _______________________________________________<br>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>> Please don't post (un)subscribe requests to the list. Use the<br>> www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org
</a>.<br>> Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br><br><br>--<br>David.<br>________________________________________________________________________
<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755
<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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