Subject: summary: compile g98 in redhat 7.1 with pgf77

From: Guanglei Cui <[email-masked]>
Date: Mon, 09 Jul 2001 20:50:08 -0400

Dear all, 
   I'd like to thank those who helped me with compiling Gaussian98 in
RedHat 7.1, mostly Prof. Brain Salter -Duke and Dr. Doug. Most of the
details have been described in Prof. Salter's previous email, including
modifying mdutil.c, i386.make, etc. I also need to add one line in
bsd/bldg98 right after mkdir temputil to copy ntran.inc to temputil.
With all these changes, I am able to compile Gaussian98 with PGI
compiler under RedHat 7.1 with BLAS library provided with Gaussian98
package (not optimized). The performance on Athlon 1.0GHz with 512MB
memory for a 2-hour long HF/6-31G* ESP (electrostatic potential)
calculation (on SGI Origin 2000) is 10 min faster and gives identical
results. I tried other BLAS libraries from Greg Henry's websites. The
recommended 1.2f gives some reference error while compiling, the latest
1.3e for PIII passed the compilation, however failed at run time
(terminated at l401.exe). What BLAS library should I use to boost the
performance most? 

Best regards, 

Guanglei Cui