Hi,<div><br></div><div>I can reproduce it. Probably won't have time till Monday to look at the reason.</div><div><br></div><div>Roland<br><br><div class="gmail_quote">On Fri, Aug 6, 2010 at 5:33 AM, <span dir="ltr"><<a href="mailto:David.Grocutt@uk.fujitsu.com">David.Grocutt@uk.fujitsu.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi, this is the first time I have messaged this group, so please bear with me.<br>
<br>
I have had little trouble with previous versions (4.0.7 for example), however with this version the pdb2gmx program gives a segmentation fault error if run stand-alone, even with no input. When compiled with debug, idb claims it is a "strlen" problem in glibc. Running either grompp or mdrun or any other of the executables without any input files merely yields the help screen (as expected).<br>
<br>
The single precision version works fine with Intel Compiler and MKL !<br>
The double precision version works with GNU compiler and MKL, but I need it to work with Intel<br>
<br>
When compiling the double precision version 4.0.7, I found that I needed to use the configure option --disable-x86-64-sse<br>
<br>
<br>
For 4.5b2, I have downloaded both the current version from Git (05Aug - 1500 BST), as well as the tar.gz versions and got the same problem.<br>
<br>
I compiled with icc 10.1 and am using mkl 10.2 on very standard Linux distribution.<br>
<br>
Here is my configure line<br>
<br>
./configure CC=icc CPPFLAGS="-I$MKL_ROOT/include" LDFLAGS="-L$MKL_ROOT/lib/" --with-fft=mkl --prefix=$HOME/gromacs-4.5b2/icc/double --enable-double --program-suffix=""LD=icc<br>
<br>
Followed by "make -j 4 && make install"<br>
<br>
Has anyone else tried this yet ? It seems like a quite trivial bug.<br>
<br>
Thanks<br>
<br>
David<br>
<br>
David Grocutt<br>
Environment & Health Research Division<br>
Fujitsu Laboratories of Europe<br>
Phone: +44 (0) 208 606 4533<br>
Fax: +44 (0) 208 606 4539<br>
Email <a href="mailto:David.Grocutt@uk.fujitsu.com">David.Grocutt@uk.fujitsu.com</a><br>
<br>
<br>
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