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
---------------------------------------