I'm running into trouble with some rism1d calculations of MgCl2. I'm well
aware that this is outside the space where RISM has been tested, but it
looks like everything is working up to a point. The last lines on stdout
are:
step=1638 Res= 9.9475549030164671E-13 MDIIS= 5
outputting Xvv(K) to file: spce.MGCl2.rism1d.KH.xvv
outputting Gvv(R) to file: spce.MGCl2.rism1d.KH.gvv
outputting Gvv_dT(R) to file: spce.MGCl2.rism1d.KH.gvv_dT
Presumably this indicates convergence. Anyway, all of the expected output
is there (including the xvv file that is really all I need for 3D-RISM),
but then the program stops and the following is outputted to stderr:
eunit 0
ERROR> fe__k: non-positive Det[1-Wvv*Cvv*Rho]
STOP 1
Can I ignore this? Are the results still good? I'm using cSPC/E with
Joung/Cheatham Cl- parameters and a custom Mg model (although I'm told that
shouldn't matter too much). I've attached the input, but the mdl files are
not part of the standard distribution and therefore won't be runnable.
Thanks,
Brian
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Fri Apr 11 2014 - 17:30:02 PDT
