INTEL CPUs Benchmarks under Linux: GAMESS and PC GAMESS programs

Valentin Ananikov
INTEL CPUs Benchmarks under Linux: GAMESS and PC GAMESS programs

Introduction

    The present benchmark study is carried out to estimate FPU performance of the most popular PC CPUs. Ab-initio GAMESS and PC GAMESS programs under Linux were used throughout. All the tests are of Direct type (i.e. without integral storage on a local disk) and require a small amount of RAM, therefore CPU performance is the main factor execution time depends on. The relationship is obvious: the faster the CPU - the shorter the executions time.
    The input files for each calculation type can be found in the Download section at the bottom of the document. Software and Hardware Summary below provides some basic information concerning the computational details.
    Note, an older (and longer) version of the similar benchmark study is available as well: INTEL CPUs Benchmarks under Linux (GAMESS program)

GAMESS under Linux

CPU Type	PCM Energy	Geometry Optimization	HESSIAN	MP2 Geometry Optimization
Intel Pentium 100 MHz	1299.3 / 1301.0 99.87%	3375.6 / 3377.0 99.96%	19387.4 / 19390.0 99.99%	6462.3 / 6586.0 98.12%
Cyrix PR200 166MHz	919.5 / 933.0 98.56%	2385.1 / 2391.0 99.75%	13342.4 / 13350.0 99.94%	4430.7 / 4462.0 99.30%
Intel Pentium 166 MHz	887.0 / 891.0 99.55%	2299.9 / 2307.0 99.69%	13421.3 / 13437.0 99.88%	4470.9 / 4659.0 95.96%
Intel Pentium PRO 180MHz	463.1 / 465.0 99.59%	1139.9 / 1140.0 99.99%	6474.8 / 6475.0 100.00%	2122.9 / 2125.0 99.90%
Celeron 300A 300MHz	279.5 / 281.0 99.48%	756.4 / 757.0 99.92%	4358.0 / 4363.0 99.89%	1362.4 / 1379.0 98.80%
Intel Pentium II 350MHz	243.0 / 243.0 100.00%	631.0 / 631.0 100.00%	3594.4 / 3595.0 99.98%	1193.6 / 1197.0 99.72%
Intel Pentium II 400MHz	211.6 / 212.0 99.81%	543.2 / 543.2 100.00%	3083.4 / 3084.0 99.98%	1025.3 / 1026.0 99.93%
Celeron 300A 450MHz	187.9 / 190.0 98.87%	508.7 / 509.0 99.94%	2922.8 / 2926.0 99.89%	914.3 / 927.0 98.63%

Each entry of the table contains the following information: CPU time / Total time in seconds and CPU utilization in percents.

PC GAMESS under Linux

CPU Type	PCM Energy	Geometry Optimization	HESSIAN	MP2 Geometry Optimization
Cyrix PR200 166MHz	1139.7 / 1154.9 98.68%	2519.8 / 2522.9 99.87%	13941.1 / 13949.2 99.94%	4784.3 / 4882.2 97.99%
Intel Pentium 100 MHz	1048.9 / 1075.0 97.57%	2385.5 / 2398.6 99.45%	14134.7 / 14146.6 99.92%	4144.1 / 4321.0 95.90%
Intel Pentium 166 MHz	746.2 / 790.5 94.39%	1745.4 / 1762.7 99.02%	10348.3 / 10368.2 99.81%	2942.4 / 3248.4 90.58%
Intel Pentium PRO 180MHz	378.2 / 378.2 100.00%	892.0 / 892.0 100.00%	5162.6 / 5162.6 100.00%	1497.1 / 1499.8 99.82%
Celeron 300A 300MHz	235.7 / 235.7 100.0%	607.6 / 608.5 99.85%	3539.4 / 3543.2 99.89%	991.9 / 1052.2 94.27%
Intel Pentium II 350MHz	210.0 / 210.0 100.00%	505.6 / 505.6 100.00%	2892.5 / 2892.5 100.00%	846.6 / 850.0 99.60%
Intel Pentium II 400MHz	180.8 / 180.8 100.00%	433.2 / 433.2 100.00%	2472.5 / 2473.1 99.97%	726.8 / 727.8 99.86%
Celeron 300A 450MHz	158.6 / 158.6 100.00%	405.5 / 405.7 99.97%	2344.1 / 2347.0 99.88%	660.1 / 694.5 95.04%

Each entry of the table contains the following information: CPU time / Total time in seconds and CPU utilization in percents.

Software and Hardware Summary

The same binaries of GAMESS (version = 6 May 1998, f2c/gcc compiled with '-O3 -malign-double' optimization options) and PC GAMESS (version 5.2, build number 1562, Wine 980913) were used in all cases.
A short machines summary is presented below:

Machine	Brief Description
Celeron 300A 450MHz ^*	CPU: 450MHz, 100MHz bus; L2 Cache: 128Kb full speed; RAM: 96Mb; HDD type: UDMA/IDE; Linux version: 2.0.36
Intel Pentium II 400MHz	CPU: 400MHz, 100MHz bus; L2 Cache: 512Kb half speed; RAM: 256Mb; HDD type: UDMA/IDE; Linux version: 2.0.35
Intel Pentium II 350MHz ^#	CPU: 350MHz, 100MHz bus; L2 Cache: 512Kb half speed; RAM: 256Mb; HDD type: UDMA/IDE; Linux version: 2.0.36
Celeron 300A 300MHz	CPU: 300MHz, 66MHz bus; L2 Cache: 128Kb full speed; RAM: 96Mb; HDD type: UDMA/IDE; Linux version: 2.0.36
Intel Pentium PRO 180MHz ^#	CPU: 180MHz, 66MHz bus; L2 Cache: 256Kb full speed; RAM: 128Mb, HDD type: IDE; Linux version: 2.0.33
Intel Pentium 166 MHz	CPU: 166MHz, 66MHz bus; L2 Cache: 256Kb external; RAM: 32Mb; HDD type: IDE; Linux version: 2.0.30
Cyrix PR200 166MHz	CPU: 166MHz, 66MHz bus; L2 Cache: 512Kb external; RAM: 64Mb; HDD type: UDMA/IDE; Linux version: 2.0.30
Intel Pentium 100 MHz	CPU: 100MHz, 66MHz bus; L2 Cache: 512Kb external; RAM: 32Mb; HDD type: IDE; Linux version: 2.0.36

Notes: * - Overclocked CPU; # - Dual CPU systems, but only one CPU has been used in the tests;

Download

Input Files

  
-rw-r--r--   1 calc   users     619  Mar  8 15:40  PtI2-gopt-mp2-dscf.inp
-rw-r--r--   1 calc   users     864  Mar  8 15:40  PtI4-epcm-dscf.inp
-rw-r--r--   1 calc   users     866  Mar  8 15:40  PtI5-hess-dscf.inp
-rw-r--r--   1 calc   users     768  Mar  8 15:40  PtI6-gopt-dscf.inp

Acknowledgment

The contribution of the following people at the various stages of this work is greatly acknowledged: Vitaly Solkan, Georgy Zatonsky.

April 18, 1999