Hi David. Well, I mentioned that change cause when compiling it with the PGI compiler the 3.3.1 version of gromacs yelded the exactly same error message:
PGC-S-0090-Scalar data type required for logical expression (gmx_sgangle.c: ###) I just don't remember at this point the line number where the error appeared, despite knowing that this is just one line. I can retry the compilation with the original file and send the full error message to here later. So, was there any changes in that file since then? If so, I'm then stil locked in the error message above. :( For both single and double precision then. :( Any idea of what to do now? Anyway, thanks a lot for everything. Jones On 4/24/06, David van der Spoel <[EMAIL PROTECTED]> wrote: > Jones de Andrade wrote: > > Ok, thanks a lot. adding the wthout x and motif stuff in configure, plus > > the corrections for gmx_sgangle.c found at > > http://www.gromacs.org/pipermail/gmx-users/2005-December/018885.html > > made the compilation work. > > > > Now I'm having some strange problem: I am trying as test the "mixed" > > sample in the tutor directory. When trying it as is with the *double > > precision* version of gromacs I compiled, it yelds this error: > > . > > . > If you mention that change, didn't you download the 3.3.1 version for > this test? > > > > . > > step 0 > > Step 1 Warning: pressure scaling more than 1%, mu: 1.01018 1.02193 > 1.08117 > > > > Step 2 Warning: pressure scaling more than 1%, mu: 1.01124 1.00787 > 1.08362 > > > > Step 3 Warning: pressure scaling more than 1%, mu: 1.03039 1.0523 1.08046 > > > > Step 4 Warning: pressure scaling more than 1%, mu: 1.04141 1.08638 > 1.09351 > > > > Step 5 Warning: pressure scaling more than 1%, mu: 1.06415 1.0995 1.06772 > > > > Step 6 Warning: pressure scaling more than 1%, mu: 1.04802 1.07721 > 1.04162 > > > > Step 7 Warning: pressure scaling more than 1%, mu: 1.02981 1.03652 > 1.01836 > > > > Step 8 Warning: pressure scaling more than 1%, mu: 1.01626 1.01848 > 1.00881 > > > > Step 9 Warning: pressure scaling more than 1%, mu: 1.01081 1.01178 > 1.00552 > > step 130, remaining runtime: 0 s > > Step 140 Warning: pressure scaling more than 1%, mu: 1.00411 1.00022 > 1.0102 > > step 140, remaining runtime: 0 s > > Step 141 Warning: pressure scaling more than 1%, mu: 1.00439 1.00019 > > 1.01173 > > > > Step 142 Warning: pressure scaling more than 1%, mu: 1.00395 1.00019 > > 1.01172 > > > > Step 143 Warning: pressure scaling more than 1%, mu: 1.00304 1.00017 > > 1.01009 > > step 240, remaining runtime: 0 s > > ------------------------------------------------------- > > Program mdrun_d, VERSION 3.3 > > Source code file: stat.c, line: 283 > > > > Fatal error: > > XTC error > > ------------------------------------------------------- > > > > "Fly to the Court of England and Unfold" (Macbeth, Act 3, Scene 6, > > William Shakespeare) > > > > > > And dies at this point. > > > > When using the single precision gromacs, it seems to runs smoothly. :) > > Same for both single and double precision compiled with gcc. > > > > Anyone got this kind of stuff before? > > > > Thanks a lot! :D > > > > On 4/24/06, *David van der Spoel* <[EMAIL PROTECTED] > > <mailto:[EMAIL PROTECTED]>> wrote: > > > > Jones de Andrade wrote: > > > Hi all! > > > > > > Ok, I did not acquired to compile gromacs with intel yet, but now > I'm > > > also facing problems with PGI compilers (which also has the extra > > > problem of needin to be redownloaded soon). > > > > > > Just in case someone asks: I'm trying to benchmark gromacs in > > A64s with > > > different compilers. ;) > > > > > > Well, PGI is dieing here: > > > . > > > . > > > . > > > /usr/local/pgi/linux86-64/6.0 > > > /bin/pgcc -tp=k8-64 -fastsse -Mipa=fast -Mipa=inline -o grompp > > topio.o > > > toppush.o topcat.o topshake.o convparm.o tomorse.o sorting.o > > splitter.o > > > vsite_parm.o readir.o add_par.o topexcl.o toputil.o topdirs.o > > grompp.o > > > -L/usr/local/lib64/fftw/pgi/lib ../mdlib/.libs/libmd.a > > > -L/usr/X11R6/lib64 -L/usr/X11/lib ../gmxlib/.libs/libgmx.a -lnsl > > > /usr/local/lib64/fftw/pgi/lib/libfftw3f.a -lm > > /usr/X11R6/lib64/libXm.so > > > -lXmu -lSM -lICE -lXext -lXp -lXt -lX11 --rpath /usr/X11R6/lib64 > > --rpath > > > /usr/X11R6/lib64 > > > pgcc-Warning-Unknown switch: --rpath > > > pgcc-Warning-Unknown switch: --rpath > > > File with unknown suffix passed to linker: /usr/X11R6/lib64 > > > File with unknown suffix passed to linker: /usr/X11R6/lib64 > > > . > > try compiling without X windows in that case. > > > > > > > . > > > . > > > > > > I googled this kind of error, but it's only reported to LAM... in > > that > > > case, they basically recomend to pass the -Wl flag to the linker. > > > > > > Did anybody here faced this problem before? How it was solved? And > > > exactly how culd I pas that extra flag just to the linker (tried > > > straight the LDFLAGS, then the ./configure does not find that the > > > compiler can produce executables... :p )? > > > > > > Thanks you all for all the help. Promisse to send the results of > the > > > benchs to here when they are finished. :) > > > > > > Thanks again, > > > > > > *Ops, sorry for the first message: wrong thread... :( > > > > > > > > > > > > ------------------------------------------------------------------------ > > > > > > _______________________________________________ > > > gmx-users mailing list [email protected] > > <mailto:[email protected]> > > > http://www.gromacs.org/mailman/listinfo/gmx-users > > > Please don't post (un)subscribe requests to the list. Use the > > > www interface or send it to [EMAIL PROTECTED] > > <mailto:[EMAIL PROTECTED]>. > > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > -- > > David. > > > ________________________________________________________________________ > > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > > Dept. of Cell and Molecular Biology, Uppsala University. > > Husargatan 3, Box 596, 75124 Uppsala, Sweden > > phone: 46 18 471 4205 fax: 46 18 511 755 > > [EMAIL PROTECTED] > > <mailto:[EMAIL PROTECTED]> [EMAIL PROTECTED] > > <mailto:[EMAIL PROTECTED]> http://folding.bmc.uu.se > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > _______________________________________________ > > gmx-users mailing list [email protected] > > <mailto:[email protected]> > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > <mailto:[EMAIL PROTECTED]>. > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > <http://www.gromacs.org/mailing_lists/users.php> > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > David. > ________________________________________________________________________ > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: 46 18 471 4205 fax: 46 18 511 755 > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
