FW: <no subject>

From: Grabe, Michael David (mdgrabe_at_pitt.edu)
Date: Mon Jul 16 2007 - 14:49:23 CDT

Dear NAMD users,

I am using TCL forces during my simulations. I realize that when I use TCL
forces in combination with langevin dynamics when calling on namd on a
single multicore node I get no error:
namd2 +p4 input > output

If I use charmrun as such:
charmrun namd2 +4p input > output

I get the following error:

Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 1.05879e-22 AT 9.94673
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.25699e-16 AT 9.94673
Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 2.64698e-22 AT 9.94673
Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 7.32729e-16 AT 9.9467
Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 3.9443e-31 AT 9.89634
Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.37662e-14 AT 9.94673
Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 1.47911e-31 AT 9.94673
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 5.09198e-16 AT 9.94673
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 1.03398e-25 AT 9.94673
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 1.14267e-14 AT 9.94673
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.10193e-25 AT 9.94673
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 1.07087e-15 AT 9.94673
Info: Entering startup phase 8 with 65348 kB of memory in use.
Info: Finished startup with 81476 kB of memory in use.
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 69 70 71
TCL: psi:47.4037424461
TCL: phi:-129.651752081
ERROR: Atom 636 velocity is nan nan nan (limit is 5000)
ERROR: Atom 637 velocity is nan nan nan (limit is 5000)
ERROR: Atom 638 velocity is nan nan nan (limit is 5000)
ERROR: Atoms moving too fast; simulation has become unstable.
FATAL ERROR: Stray PME grid charges detected!
FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html

Does anyone have any idea why I should see a difference?

Thanks,
Michael Grabe

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