[molpro-user] PGI's optimization tips for Opteron

[Scott Yockel]

Molpro users,

With the default optimization flags molpro2002.6-mpp will compile and 
link correctly for my Opteron-myrinet cluster with PGI 5.2, MPICH 
1.2.5..10, GA-3-4b.  Also when I compile a serial version with the PGI 
optimization tips 
(http://www.pgroup.com/resources/molpro/molpro2002.6_pgi52_64.htm) as 
they have in their CONFIG file, everything compiles and links correctly 
and the code runs about 10-20% faster.

Problem is when I try the PGI suggestions for the mpp compilation by 
adding "-Mcache_align" to FC and F90, add "-fastsee" to LINKFC, and 
change FOPT="-fastsee -Mnoflushz" molpro will no longer link correctly.  
I've also tried adding to the optimization flags "-Mlarge_arrays 
-mcmodel=medium" and get the same link error.  Below is the link error.  
I would really appreciate the help to get this compiled with the 
additional optimization flags since in makes a significant improvement 
in the run times.

Thanks
~Scott Yockel

link failed
/usr/local/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align 
-Mlarge_arrays -mcmodel=medium -fastsse -Mnoflushz -g77libs -o 
/CHEM/molprop_smy_pgi/bin/molprop_2002_6_i8_amd64_myrinet.exe molver.o 
molpro.o -L/CHEM/molprop_smy_pgi/lib -lmolpro 
-L/usr/local/ga-3-4b/lib/LINUX64 -lglobal -ltcgmsg-mpi -lma -lpario 
-larmci -L/usr/local/gm/lib -lgm -lpthread 
-L/usr/local/mpich/1.2.5..10/gcc/x86_64/lib -lmpich -L/usr/local/gm/lib 
-lgm -lgks0 -lacml -L/usr/local/ga-3-4b/lib/LINUX64 -lglobal 
-ltcgmsg-mpi -lma -lpario -larmci -L/usr/local/gm/lib -lgm -lpthread 
-L/usr/local/mpich/1.2.5..10/gcc/x86_64/lib -lmpich -L/usr/local/gm/lib 
-lgm -lz
/CHEM/molprop_smy_pgi/lib/libmolpro.a(util.o)(.text+0x3cfc): In function 
`inicor_':
: undefined reference to `fmain_'
/CHEM/molprop_smy_pgi/lib/libmolpro.a(util.o)(.text+0x3ecc): In function 
`inicor_':
: undefined reference to `fmain_'
/CHEM/molprop_smy_pgi/lib/libmolpro.a(util.o)(.text+0x3f96): In function 
`inicor_':
: undefined reference to `gmainv_'
/CHEM/molprop_smy_pgi/lib/libmolpro.a(util.o)(.text+0x549d): In function 
`endcor_':
: undefined reference to `fmain_'
make: *** [bin/molprop_2002_6_i8_amd64_myrinet.exe] Error 1

-- 
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Scott Yockel
University of North Texas Department of Chemistry
Office: 940-565-2948, Room 262C
http://www.chem.unt.edu/WilsonGroup/scotty.htm
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