Hi, actually I am in close contact with the system administrator. They
are also puzzled by the installatiom of 3.3.1. I was told there was
always a floating point problem. I am wondering whether you have any
suggestions about the floating point error, doule precision and True64
Unix system. Thank you.<br>
<br><div><span class="gmail_quote">On 4/27/06, <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;">
Lei Zhou wrote:<br>> Dear GMX-users,<br>><br>> Here are the script I used to install the GROMACS-3.3.1 double precision<br>> on a True64 Unix system.<br>> I installed fftw-3.0.1 first and it was successful.
<br>><br>> ./configure --enable-float --enable-type-prefix; make; make install<br>> ./configure --enable-type-prefix; make; make install<br>><br>> Then I started the gromacs installation:<br>> ./configure --enable-double --program-suffix=_d; make
<br>><br>> I got the following message on the screen:<br>> mkdir .libs<br>> rm -fr .libs/libgmx_d.lax<br>> mkdir .libs/libgmx_d.lax<br>> rm -fr .libs/libgmx_d.lax/libnonbonded.a<br>> mkdir .libs/libgmx_d.lax/libnonbonded.a
<br>> (cd .libs/libgmx_d.lax/libnonbonded.a && ar x<br>> /usr/users/5/lzhou2/gmx/gromacs-3.3.1/src/gmxlib/nonbonded/.libs/libnonbonded.a)<br>> rm -fr .libs/libgmx_d.lax/libblas.a<br>> mkdir .libs/libgmx_d.lax/libblas.a
<br>> (cd .libs/libgmx_d.lax/libblas.a && ar x<br>> /usr/users/5/lzhou2/gmx/gromacs-3.3.1/src/gmxlib/gmx_blas/.libs/libblas.a)<br>> rm -fr .libs/libgmx_d.lax/liblapack.a<br>> mkdir .libs/libgmx_d.lax/liblapack.a
<br>> sh: 210705 Memory fault - core dumped<br>> *** Exit 139<br><br>this looks like a compiler bug. contact your sysadmin and/or computer vendor<br><br><br>><br>> In the config.log file, I got another error message:
<br>><br>> #define PACKAGE "gromacs"<br>> #define PACKAGE_BUGREPORT "<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> <mailto:<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org
</a>>"<br>> #define PACKAGE_NAME "GROMACS"<br>> #define PACKAGE_STRING "GROMACS 3.3.1"<br>> #define PACKAGE_TARNAME "gromacs"<br>> #define PACKAGE_VERSION "3.3.1"
<br>> #define RETSIGTYPE void<br>> #define SIZEOF_INT 4<br>> #define SIZEOF_LONG_INT 8<br>> #define SIZEOF_LONG_LONG_INT 8<br>> #define STDC_HEADERS 1<br>> #define VERSION "3.3.1"<br>> #define inline __inline
<br>> #endif<br>> #endif<br>> #ifdef __cplusplus<br>> #ifndef __cplusplus<br>> extern "C" void std::exit (int) throw (); using std::exit;<br>><br>> configure: exit 0<br>><br>><br>> I am wondering the connection between these two error messages and how
<br>> to correct them.<br>><br>> Thank you in advance for the help.<br>><br>> Lei Zhou<br>> Columbia University<br>><br>><br>><br>> ------------------------------------------------------------------------
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<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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