Molpro and the Intel-Linux Compiler
thw at chemie.uni-kl.de
Wed Nov 21 21:11:25 GMT 2001
I managed to compile and link molpro with the Intel compiler. But the result
does not run correctly. The program starts, parses the input and hangs after
the following lines in an endless loop:
SETTING BASIS = AUG-CC-PVDZ
SETTING ROH = 1.00000000 ANGSTROM
SETTING THETA = 104.00000000 DEGREE
SETTING R = 4.50000000 ANGSTROM
Variable memory set to 1000000 words, buffer space 158000 words
Using spherical harmonics
Only Ctrl-C will stop it.
Because I have no knowledge about molpro internas, I have no idea how to
address this problem.
How to compile with the Intel compiler:
1. Do a "configure" and configure for g77.
2. Change the FC to "ifc -w95"
and the LINKFC to "ifc -w95 -Vaxlib -C90 "
(this does not include any architecture optimization)
3. Doing a make results in to types of Errors:
a) Array boundary violation: eg: q(2) where q is declare with demension 1.
Simply use a variable: temp = 2; q(temp)
b) functions without a return value
change them to subroutine
There a about 10 files affected.
The most difficult thing was to link the licence object, because of
unresolved references. The following call to a binutil fixed it:
objcopy --redefine-sym _IO_stderr_=_IO_stderr
BTW: I also tried the p4-version of the atlas blas library, and I am not
really happy with that solulotion. Escpecially the MRCI-program seems not to
use blas-routines. There was no increasment of preformance compared to the
build in blas routines. (pgf-compiler)
P.S. I am a collegue of Elmar :-)
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