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Monday, March 03, 2008

[QCHEM] bursted SCF energy in a parallel job with heterogeneous CPUs

on berry6 (opteron 280) and berry8 (core2 quad)

 SCF converges when DIIS error is below 1.0E-08
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Cycle Energy DIIS Error
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1 -3361.2591633686 5.79E-02
2 -3751.3667331414 1.40E-01
3 -3753.7216460829 1.38E-01
4 -3729.9708610746 1.51E-01
5 -3356.8584124714 1.99E-01
6 -2360.4516761724 2.65E-01
7 -1906.3181437427 2.91E-01
8 -1865.0400872828 2.92E-01
9 -1836.4085108264 2.92E-01

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Taipei, Taiwan
3rd Year Ph.D Student in Chemical Biology and Biological Physics of Academia Sinica

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