Subject: HELP:Compiling GAMESS with PGI compiler

From: "Xianofeng . Duan MLBP CON" <[email-masked]>
Date: Wed, 17 Jan 2001 16:21:46 -0500 (EST)

Hi, CCLers!

I compiled GAMESS with pgf77 and pgfcc on our linux cluster (RH 6.2,
Pentium II/III). The compiling was going all right and the executable ran
without any errors. However the problem was with the examples. I tested
exam01, exam02 and exam03, for all of them I got much lower SCF energies. 
For instance, in exam02 the final energy is supposed to be -37.2810867258, 
but I got -37.343158728.(Even for initial energy, it's about 0.06 a.u. 
lower). The settings I used are:

comp: pgf77 -c -tp p6 -fast $MODULE.f
lked: LDR='pgf77' LIBRARIES='libpgfnrtl.a' BLAS='blas.o' VECTOR=' ' 
QUICHE='zunix.o'

Could someone tell me how to fix the problem?

Thanks!

****************************************
Xiaofeng Duan, Ph.D.
AFRL/MLBP, Bldg. 654
2941 P St. Ste. 1
Wright-Patterson AFB, OH 45433
(937)255-9164
[email-masked]
****************************************