AMBER Archive (2006)

Subject: Re: AMBER: Input conversion error.

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Sat Mar 11 2006 - 13:23:29 CST

if your velocities are too large to fit, then it's a sign that
the simulation has a problem. Making the format longer
would not help. You might want to try using a smaller time
step. Another good test would be to run normal MD
at the highest temperature you used for REMD and see if
it is stable.

Sergey Krishtal wrote:
> Dear Amber users,
>
> I'm performing REMD simulations with Amber 8. Some of replicas have temperature greater than 500 K. Sometimes it happens that for such replicas the velocities of atoms are written in the .rst file as ************. As I understand, it is connected with fortran format restrictions used to write velocities into .rst file. Because of having ******** instead of numbers mpi stops the simulations with message as follow:
>
> forrtl: severe (64): input conversion error, unit 9
>
> By the way, the same problems happened when I equilibrated some of rerlicas at temperatures greater than 500 K with ntt=3. Equilibration with ntt=1 solved that but the problem itself still exists.
> I tried to change default VLIMIT value but it didn't result in disappearance of *********** in .rst files. Probably I changed VLIMIT not enough (up to 100).
>
> Probably, changing fortran format for .rst file will solve the problem but I'm not sure I know all places in the Amber where I should make such changes.
>
> I would be grateful for any help.
>
> Best regards,
> Sergey Krishtal
>
>
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