Hi all. Well, some time ago I decided to bench gromacs on AMD64 machines compiled with different compilers (both single and double precision, both internal and external blas and lapack, just FFTw 3 for fourier) in order to see which one performs better.
To time, I have available GCC, PGI and Intel compilers. Pathscale is a future option. Unfortunatelly, I was able to properly compile it just with GCC (all 4 flavours, despite the fact that the external libraries of ACML didn't seem to improve so much the performance as I expected), but failed on both PGI and Intel compilers at different points. So, I'm asking for help on those compilation issues. For Intel, the compilation ends up with a segmentation fault at the following point: *********************************************************************************** ./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 *********************************************************************************** And, for PGI, it dies at the following point (after using the --without-x --without-motif-libraries -- without-motif-includes flags for configure): **************************************************************************************** source='gmx_sgangle.c' object='gmx_sgangle.lo' libtool=yes \ DEPDIR=.deps depmode=none /bin/sh ../../config/depcomp \ /bin/sh ../../libtool --mode=compile --tag=CC /usr/local/pgi/linux86-64/6.0/bin/pgcc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/usr/local/bin/chemistry/gromacs/PSI//share/top\" -I/usr/local/lib64/fftw/pgi/include -tp=k8-64 -fastsse -Mipa=fast -Mipa=inline -c -o gmx_sgangle.lo gmx_sgangle.c /usr/local/pgi/linux86-64/6.0/bin/pgcc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/usr/local/bin/chemistry/gromacs/PSI//share/top\" -I/usr/local/lib64/fftw/pgi/include -tp=k8-64 -fastsse -Mipa=fast -Mipa=inline -c gmx_sgangle.c -o gmx_sgangle.o PGC-S-0090-Scalar data type required for logical expression (gmx_sgangle.c: 313) PGC-S-0090-Scalar data type required for logical expression (gmx_sgangle.c: 320) PGC/x86-64 Linux/x86-64 6.0-5: compilation completed with severe errors ************************************************************************************** Did anyone run into those problems before when trying to compile gromacs with those compilers? Any help will be very welcome. :) Thanks a lot in advance, Jones P.S.: I'm using the "mixed" run simulation of the "tutor" directory as a compilation test. _______________________________________________ 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
