Comments


The results on the summary table were
produced on a AMD-Athlon 1.33GHz dual processor system.

CHARMM:        c28a4 (June 2001)
COMM. LIB.:    MPICH - Version 1.2.1
FORTRAN:       g77-3.0 (June 2001)
C:             gcc-3.0 (June 2001)
LINUX:         Linux-2.4.2-SMP
DISTRIBUTION:  RedHat-7.1
DATE:          June 23, 2001
Compile opt:   -malign-double -march=i686 -fschedule-insns2 -O2 \
                -fno-backslash -fugly-complex -fno-globals -Wno-globals

======================

The latest versions (as of June 2001) of some other compilers were
also cheked on the same data:

Compiler           Timing       Options
-----------------------------------------

PGI pgf77-3.2-4   0.29 hours   -O2 -Munroll -tp p6 -Mnoframe -Msecond_underscore

Absoft f77-5.0    0.28 hours   -f -N3 -N26 -B108 -O -U -B100 -N86

GCC-3.0           0.27 hours   -malign-double -march=i686 -fschedule-insns2 -O2 \
                               -fno-backslash -fugly-complex -fno-globals -Wno-globals
----------------------------------------

The same table as above but this time finite ewald method (PME,
FFTX=FFTY=FFTZ=128) on the same system is used:

Compiler           Timing       Options
----------------------------------------

PGI pgf77-3.2-4   1.97 hours   -O2 -Munroll -tp p6 -Mnoframe -Msecond_underscore

Absoft f77-5.0    2.13 hours   -f -N3 -N26 -B108 -O -U -B100 -N86

GCC-3.0           1.78 hours   -malign-double -march=i686 -fschedule-insns2 -O2 \
                               -fno-backslash -fugly-complex -fno-globals -Wno-globals
---------------------------------------

QM/MM calculation of Aldose Reductase (7346 atoms, 53 atoms are
QM/4-31G, single energy and gradient calculation).
QM is ab initio from GAMESS


Compiler           Timing     Options
---------------------------------------

PGI pgf77-3.2-4   45.88 min   -O2 -Munroll -tp p6 -Mnoframe -Msecond_underscore -Kieee

Absoft f77-5.0    44.59 min   -f -N3 -N26 -B108 -O -U -B100 -N86

GCC-3.0           51.94 min   -malign-double -march=i686 -fschedule-insns2 -O2 \
                              -fno-backslash -fugly-complex -fno-globals -Wno-globals
---------------------------------------