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--- > Etot = -1567.735 EKtot = 97.160 EPtot = -1664.895 --------------------------------------- possible FAILURE: check mdout.aladip_ewald_ntb1_qmewald2.dif /home/droe/Amber/GIT/amber/test/qmmm_DFTB/aladip_tip3p_ewaldpme 269c269 < Etot = -17091.62 EKtot = 4379.75 EPtot = -21471.38 --- > Etot = -17091.62 EKtot = 4379.75 EPtot = -21471.37 --------------------------------------- I will run more tests in the meantime. -Dan On Thu, Aug 23, 2012 at 5:30 PM, Ross Walker <ross.rosswalker.co.uk> wrote: > Hi All, > > We are preparing a large patch for the CUDA code (it also incorporates > some CPU fixes such as fixing some bugs in AMD and IPS in pmemd. It also > makes the GBGAMMA parameter in sander and pmemd match NAB for IGB=5. It > would be appreciated if everybody could test this quickly. Please checkout > the amber12-with-patches branch: > > git clone gitosis.git.ambermd.org:amber.git > git checkout amber12-with-patches > > Please test whatever you can. Serial CPU, Parallel CPU, Serial GPU and > parallel GPU. > > Thanks for your help. We want to release this patch ASAP since it is > needed to support the GTX680/690 and Kepler cards. > > All the best > Ross > > /\ > \/ > |\oss Walker > > --------------------------------------------------------- > | Assistant Research Professor | > | San Diego Supercomputer Center | > | Adjunct Assistant Professor | > | Dept. of Chemistry and Biochemistry | > | University of California San Diego | > | NVIDIA Fellow | > | http://www.rosswalker.co.uk | http://www.wmd-lab.org | > | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk | > --------------------------------------------------------- > > Note: Electronic Mail is not secure, has no guarantee of delivery, may not > be read every day, and should not be used for urgent or sensitive issues. > > > > > > > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers -- ------------------------- Daniel R. Roe, PhD Department of Medicinal Chemistry University of Utah 30 South 2000 East, Room 201 Salt Lake City, UT 84112-5820 http://home.chpc.utah.edu/~cheatham/ (801) 587-9652 (801) 585-9119 (Fax) _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Fri Aug 24 2012 - 10:30:03 PDT