|
Test 1 |
Test 2 |
Test 3 |
Test 4 |
Test 5 |
Test 6 |
Standard MP4 benchmark |
Wall clock time (seconds), using one logical processor |
22816.1 |
3039.6 |
41060.8 |
6133.4 |
30971.8 |
122636.0 |
129211.5 |
Wall clock time (seconds), using two logical processor |
14548.9 |
1695.2 |
26171.6 |
3587.4 |
20356.7 |
80067.2 |
69097.2 |
Speedup, % |
157 |
179 |
157 |
171 |
152 |
153 |
187 |
Hardware: Intel Atom model 230 1.6 GHz , 2 GB RAM, 200 GB SATA 1 WD HDD
OS: Windows 2003 Server Enterprise x64 Edition SP2
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, D2h group). View image
Tests 2, 4, as well as standard MP4 benchmark were run in multithreaded mode, other tests were run in standard parallel mode using dynamic load balancing over p2p interface. Wall clock times are given on master node in seconds.
We are grateful to Andrey Kudryavtsev for providing us access to this system and technical support.
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