Pentium 4 2.2 GHz, P4B (Northwood), 512 Kb L2 cache, no HTT support, 2200 MHz, 400 MHz FSB, 512 MB PC800 RamBus RIMM RDRAM, 60 GB IDE HDD, Windows 2000 Professional SP4.

Pentium 4 3.0 GHz, P4C (Northwood), 512 Kb L2 cache, HTT, 3000 MHz, 800 MHz FSB, 2x512 MB DDR400 PC3200 DIMM (dual channel), 120 GB IDE HDD, Windows 2003 Enterprise Edition 32-bit.

Pentium 4 2.8 GHz, P4E (Prescott), 1024 Kb L2 cache, HTT, no EM64T, 2800 MHz, 800 MHz FSB, 2x512 MB DDR400 PC3200 DIMM (dual channel), 120 GB IDE HDD, Windows 2000 Professional SP4.

Pentium D 3.0 GHz (Smithfield), dual-core, 1024 Kb L2 cache per core, no HTT support, EM64T, 3000 MHz, 800 MHz FSB, 4x512 MB DDR2 533 DIMM (dual channel), 200 GB Serial ATA HDD, Windows XP Professional SP2.

• Serial - PC GAMESS is running using only one core
• Parallel or multithreaded - PC GAMESS is running using only both cores in parallel (tests 1,3,5,6) or multithreaded (tests 2 and 4) modes. Note that test 2 does not scale well mainly due to limitations of the PC GAMESS' semiempirical code, while test 3 would require second HDD to get better CPU to Wall clock time ratio.

Test 1, single-point direct DFT (B3LYP) energy plus gradient for medium-size system (623 basis functions). View image

Test 2, single-point semiempirical (PM3) energy plus gradient for large system (540 atoms, 2160 basis functions). View image

Test 3, single-point direct MP2 energy for medium-size system (623 basis functions, the same system as one used for Test 1). View image

Test 4, single-point two-state MCQDPT2 energy with ISA energy denominators shift for small model system. View image

Test 5, single-point direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code. View image

Test 6, single-point direct CIS energy plus gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis functions, D_2h group). View image