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--- > if( i_qi > 0 .and. itimass > 0) then At this point the tests will run but the output energies don't match at all. I was able to find a version of amber10 (from June 2008) that passed both of these test cases. I was able to recover the test results for the 2D-PMF test by modifying evb_umb.f, setting the array fharm(:) to zero outside of loops it is involved in (the way it was done previously) instead of inside (the way it is currently done). evb_umb.f 102c102 < ! fharm(:) = 0.0d0 --- > fharm(:) = 0.0d0 106c106 < fharm(:) = 0.0d0 --- > ! fharm(:) = 0.0d0 191c191 < ! fharm(:) = 0.0d0 --- > fharm(:) = 0.0d0 195c195 < fharm(:) = 0.0d0 --- > ! fharm(:) = 0.0d0 You can even see that the fharm(:) statements were only commented out and not removed - does anyone familiar with the code know why it was changed? According to comments in the code it seems to have been changed around Dec. 2008. Anyway, when I reverse these changes the 2D-PMF test results match (aside from a few diffs that are output format-related). Of course, the test case itself could be wrong, but I have no easy way of knowing that. However, the corrF test still fails by a mile - as far as I can tell the likely culprit is with the qi_corrf_les() subroutine in pimd_force.f - much of it was changed around March 2009. These changes are far more extensive (> 100 lines at least) so I don't feel comfortable rolling them back. Anyway, I am attaching a patch that makes the changes that I discussed. If nothing else it prevents the ugly segfaults. Someone more familiar with what EVB *should* be doing should definitely have a close look at all of these changes. -Dan -- ------------------------- Daniel R. Roe Postdoctoral Associate SAS - Chemistry & Chemical Biology 610 Taylor Road Piscataway, NJ 08854