Subject: GAMESS and Intel Fortran Compiler

From: Brian Salter-Duke <[email-masked]>
Date: Sun, 16 Jun 2002 09:42:13 +0930

Has any one tried to compile GAMESS with the Intel Fortran Compiler.

I am still with the 26 October 2000 GAMESS version. Everything compiled
fine with:-

ifc -O2 -w $MODULE.f

The -O2 is in fact not required. The -w suppresses warning, mainly about
features being dropped in F95. 

ddisoc.c needs editing to call the C routines with one underscore not
two in the "$ifdef LINUX" block as suggested for Portland Compiler. lked
needs "set LDR='ifc' and 'set LDOPTS=-Vaxlib'" and everything links. 

Everything runs except exam19 which hangs quite late in the run. It is
difficult to judge on the test runs, but it appears to be faster than a
g77 compiler.

The only problem is that "FLUSH--FAILED:: Bad address" appears several
times in the output particularly at each step of the SCF, but the
results are fine and there is no garbage in the PUNCH file as suggested
in unport.src for an AIX bad flush. Should we just take flush out for
IFC and Linux? 

Any thoughts on using other parameters on the compile to improve
performance?

Incidentally on this pentium IV machine running Redhat 7.2, several test
jobs with the g77 compile fail with:-

ddikick: Trapped SIGCHLD: Unexpected termination of a child process.
etc

These are exam07, exam11, exam12 and exam30. exam19 works fine. Does anyone
have an explanation of this g77 behaviour?

Cheers, Brian.

-- 
            Brian Salter-Duke (Brian Duke) [email-masked]  
  Honorary Fellow in Chemistry, NT University, Darwin, NT 0909, Australia.
             Post: Box 1028, Humpty Doo, NT 0836, Australia.
Phone 08-89881600.  Fax 08-89881302.  http://www.octa4.net.au/linden/brian/