Re: Nightly build version: Parallel IO can not be used with langevin On

From: Bryan Holland (bholla01_at_uoguelph.ca)
Date: Wed May 19 2010 - 09:21:25 CDT

Hi Yudong,

I had the same problem and simply commented out the lines that were causing this, it compiles and seems to work fine other than a couple of bugs that I need to report... like the restart velocities not working properly - I've had to use the minimizer on restarted simulations that were running fine and equilibrated, and only crashed due to another "Atoms moving too fast" bug that (randomly?) inserts a velocity of 10^35. I don't think these bugs have anything to do with the error below.

The file you need to edit is NamdState.C

Hope this helps,
Bryan

----- Original Message -----
From: "Yudong Sun" <yudong_at_nag.co.uk>
To: namd-l_at_ks.uiuc.edu
Sent: Wednesday, May 19, 2010 8:01:51 AM GMT -05:00 US/Canada Eastern
Subject: Re: namd-l: Nightly build version: Parallel IO can not be used with langevin On

Hi,

I wonder if I can get any answer to my question in this thread.

Cheers,

Yudong

Yudong Sun wrote, On 07/05/2010 12:21:
> Hi,
>
> I have a simulation case that ran into infinite loop in minimization
> with NAMD 2.7b1/b2. According the search result in NamdWiki, I have
> downloaded the latest Nightly build source. However, the nightly build
> version has generated a new error at startup :
>
> FATAL ERROR: Parallel IO can not be used with langevin On.
>
> FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Parallel IO can not be used with langevin On.
>
> FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html
>
> As I see, this error check is newly added to NamdState.C which doesn't
> exist in 2.7b2. Does it make sense if I comment out the check and let
> the simulation move on?
>
> I sent this error to namd_at_ks.uiuc.edu two days ago but no feedback yet.
>
> Thanks,
>
> Yudong
>

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