First, thanks for your time. ;)
Unfortunatelly, it seems that the simple flag it is not quite enough still... :(
If it was not a well known fact that intel compiler yelds you some extra performance for gromacs, and if I would not want to try to make QM/MM of gromacs+cpmd (and, in this case, I DO prefer to not mix compilers), I would have gave up this compiler already. :(
Well, here is what I got: I tried to put the suggested "CFLAGS" as an option in the "make" line, and that didn't work. So I set the CFLAGS by hand before the make. Since tht was not enough too, I did the compilations by hand, one compilation line after the other. Here we go (before anybody asks: it failed at the exact same point... :( ):
*********************************************************************************************************************
CruNumMac# rm *.o
CruNumMac# rm mknb
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb.o mknb.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_metacode.o mknb_metacode.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_common.o mknb_common.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_declarations.o mknb_declarations.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_outerloop.o mknb_outerloop.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_innerloop.o mknb_innerloop.c
mknb_innerloop.c(362): warning #188: enumerated type mixed with another type
mknb_func.coul=coulsave;
^
mknb_innerloop.c(363): warning #188: enumerated type mixed with another type
mknb_func.vdw=vdwsave;
^
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -c -o mknb_interactions.o mknb_interactions.c
CruNumMac# /usr/local/intel/bin/icc -DHAVE_CONFIG_H -I. -I. -I../../../../src -g -o mknb mknb.o mknb_metacode.o mknb_common.o mknb_declarations.o mknb_outerloop.o mknb_innerloop.o mknb_interactions.o
CruNumMac# rm -f kernel-stamp
CruNumMac# ./mknb -software_invsqrt
>>> Gromacs nonbonded kernel generator (-h for help)
>>> Generating single precision functions in C.
>>> Using Gromacs software version of 1/sqrt(x).
Falha de segmentação
****************************************************************************************************************
Unfortunately, it means that I'm back to the beggining. I've also tried the "-debug extended" option instead of "-g", and that yelded exactly same results... :( Any suggestion at this point?
Thanks a lot in advance.
Jones
On 5/31/06, David van der Spoel <[EMAIL PROTECTED]> wrote:
> The error I get is still the following:
> ******************************************************************************
> ./mknb -software_invsqrt
> >>> Gromacs nonbonded kernel generator (-h for help)
> >>> Generating single precision functions in C.
> >>> Using Gromacs software version of 1/sqrt(x).
> make[5]: *** [kernel-stamp] Falha de segmentação
> make[5]: Leaving directory
> `/home/johannes/src/gromacs/gromacs-3.3/src/gmxlib/nonbonded/nb_kernel'
> make[4]: ** [all-recursive] Erro 1
> *****************************************************************************
your problem here is that the mknb program crashes with a SEGV, which is
weird. You could try
make CFLAGS=-g mknb
./mknb -software_invsqrt
make install
Obviously if mknb crashed due to compiler bugs then you might not want
to use that compiler anyway, but if there is a real problem in the
program you will be able to debug it.
--
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
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