Hi, this is the first time I have messaged this group, so please bear with me.
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).
The single precision version works fine with Intel Compiler and MKL !
The double precision version works with GNU compiler and MKL, but I need it to
work with Intel
When compiling the double precision version 4.0.7, I found that I needed to use
the configure option --disable-x86-64-sse
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.
I compiled with icc 10.1 and am using mkl 10.2 on very standard Linux
distribution.
Here is my configure line
./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
Followed by "make -j 4 && make install"
Has anyone else tried this yet ? It seems like a quite trivial bug.
Thanks
David
David Grocutt
Environment & Health Research Division
Fujitsu Laboratories of Europe
Phone: +44 (0) 208 606 4533
Fax: +44 (0) 208 606 4539
Email david.groc...@uk.fujitsu.com
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