Re: HP vs. IBM
Mark Murcko <markm $#at#$ predator.vpharm.com> writes:
>We are currently starting an evaluation of the HP 720 and 730 vs. the
>IBM 550. Does anyone have any information that they would like to
>share with the group?
Here are a few timings for the NDSU GAMESS codes ported to
the HP Cobra workstations. The benchmarks are the standard BENCH*.INP
tests included on the 10/90 GAMESS distribution tape; they represent
"typical"
quantum chemical computations using RHF, MCSCF, CI, and gradient methods.
Identical codes were used on all machines, but native blas routines and
the highest level of compiler optimization were used whenever possible.
Machines were *not* dedicated for benchmarking (but with the exception
of the YMP (see below) the additional load was very low). All jobs
were run with a limit of 750 000 words in the GAMESS dynamic memory pool.
Times are given as user/system times in seconds. The number in
parentheses is the total time normalized to the performance of
the Cray YMP.
Sun Sparcstation Dec IBM HP 9000 HP 9000 CRAY
Test SS1 SS2 DS5000 RS6000 720 730 YMP
-------- -------- -------- -------- -------- ------- --------
0 4792/303 1099/145 --- --- 737/ 39 --- 720/27
(6.8) (1.7) (1.0) (1.0)
1 253/ 32 104/ 16 80/ 21 46/ 7 36/ 4 32/ 3 18/ 2
(14.3) (6.0) (5.1) (2.7) (2.0) (1.8) (1.0)
2 260/ 20 112/ 11 103/ 17 99/ 8 72/ 4 56/ 2 22/ 2
(11.7) (5.1) (5.0) (4.5) (3.1) (2.4) (1.0)
3 794/168 354/ 92 266/108 210/36 145/ 22 139/17 78/ 7
(11.3) (5.2) (4.4) (2.9) (2.0) (1.8) (1.0)
4 936/146 402/ 84 295/ 98 169/48 128/ 20 124/16 72/ 6
(13.9) (6.2) (5.0) (2.8) (1.9) (1.8) (1.0)
5 12708/736 5612/424 3917/395 1737/191 2102/100 1592/82 316/47
(37.0) (16.6) (11.9) (5.3) (6.1) (4.6) (1.0)
6 431/ 95 198/ 55 158/ 46 136/27 96/ 16 88/13 38/11
(10.7) (5.1) (4.2) (3.3) (2.3) (2.1) (1.0)
7 5256/378 2203/268 1963/243 1124/117 1110/ 62 857/52 267/31
(18.9) (8.3) (7.4) (4.2) (3.9) (3.1) (1.0)
8 22250/3148 9322/1775 --- 2903/816 2864/384 --- 1790/110
(13.4) (5.8) (2.0) (1.7) (1.0)
10 1015/ 68 431/ 37 332/ 41 185/ 14 134/ 8 110/6 69/ 3
(15.0) (6.5) (5.2) (2.8) (2.0) (1.6) (1.0)
12 7546/995 3338/572 --- 1137/255 942/110 --- 475/32
(16.8) (7.7) (2.7) (2.1) (1.0)
MACHINES
SS1,SS2 Sun Sparcstation 1, 2 (quantum, mermaid) running OpenWindows 2.0,
SunOS 4.1.1, f77 1.3.1 / cc 1.0, -cg89 -dalign -Bstatic -O3 -libmil
DS5000 DecStation 5000 (ultra)
Ultrix 4.1, MIPS f77 2.10 -O2 -G 0.
RS6000 IBM RS6000 m530 (ibmr6000)
AIX 3.1, xlf 1.01, -O -L/lib -lblas.
GAMESS modules scflib, gamess, statpt, hss2b, and inputb
GAVE INCOrrect results with xlf -O; these modules
were compiled without optimization.
HP 9000/720 HPUX 8.01, f77 -O
HP 9000/730 HPUX 8.05, f77 -O
CRAYYMP Cray YMP/332 (sabre)
UniCOS 5.1, cft77 3.1.1 -O full,nozeroinc -Zp, cc -O -h
intrinsics,olevel_3. libsci blas were used. System load was such
that these jobs received 5-10% of a 3-cpu machine.
BENCHMARKS
1. GAMESS RHF SiC_2 H_6, with a 61 AO basis set. Mostly scalar.
Uses 14 Mb of disk.
2. GAMESS MCSCF, SiH2, with a 29 AO basis set and 51 CSF's. Vectorizable.
Uses 5 Mb of disk.
3. GAMESS second order CI, Si_2 H_4, with a 46 AO basis and 4600
CSF's. The calculation involves out-of-core sorts on large
disk files. Uses 64 Mb of disk.
4. GAMESS RHF SiC_3 H_8, with an 80 AO basis set. Mostly scalar.
Uses 38 Mb of disk.
5. GAMESS MCSCF + gradient, C_3H_4, with a 53 AO basis and 20 CSFs.
MCSCF is vectorizable, gradient is mostly scalar. Uses 84 Mb
of disk.
6. GAMESS CI transition, O2+, 60 AO basis, 504 CSF's. Vectorizable.
Uses 43 Mb of disk.
7. GAMESS MCSCF OHBr, with 49 AO's and 110 CSF's, requiring 55 Mb of disk.
Vectorizable.
8. GAMESS GVB-PP, SnC_5H_6, with 96 AO's and 6 CSF's. Uses 105 Mb of disk.
10. GAMESS ROHF gradient calculation on P_2 H_4+, with a 56 AO basis set,
requiring 14 Mb of disk.
12. GAMESS RHF + gradient, SbC4H4NO2, with 110 AO's, requiring 111 Mb of
disk. Mostly scalar.
-----
Fred Senese, MS 234 (804) 864-4777 | senese $#at#$ schug.larc.nasa.gov
(128.155.22.47)
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