Re: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-24 Thread David van der Spoel
Josiah Zayner wrote: -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Sunday, June 24, 2007 4:18 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Energy minimization problem with Double precision andmpi Josiah

RE: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-24 Thread Josiah Zayner
> -Original Message- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] > On Behalf Of David van der Spoel > Sent: Sunday, June 24, 2007 4:18 AM > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Energy minimization problem with Double precision > andmpi > > Josiah Zayne

Re: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-24 Thread David van der Spoel
Josiah Zayner wrote: -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Saturday, June 23, 2007 4:36 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Energy minimization problem with Double precision andmpi Josiah

RE: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-23 Thread Josiah Zayner
om: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] > On Behalf Of Josiah Zayner > Sent: Saturday, June 23, 2007 1:05 PM > To: gmx-users@gromacs.org > Subject: [gmx-users] Energy minimization problem with Double precision and > mpi > > Each time I try to run mdrun with double precisi

Re: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-23 Thread David van der Spoel
urday, June 23, 2007 1:05 PM To: gmx-users@gromacs.org Subject: [gmx-users] Energy minimization problem with Double precision and mpi Each time I try to run mdrun with double precision and more than one node, I always receive some atom with infinite Fmax, no matter what I do, Always on Step=0

RE: [gmx-users] Energy minimization problem with Double precision and mpi

2007-06-23 Thread Josiah Zayner
I managed to install mdrun_d from CVS and the problem is fixed -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Josiah Zayner Sent: Saturday, June 23, 2007 1:05 PM To: gmx-users@gromacs.org Subject: [gmx-users] Energy minimization problem with Double

[gmx-users] Energy minimization problem with Double precision and mpi

2007-06-23 Thread Josiah Zayner
Each time I try to run mdrun with double precision and more than one node, I always receive some atom with infinite Fmax, no matter what I do, Always on Step=0. The strangest thing is that it still attempts the minimization but the values never change except for Dmax in a steepest descent. If I cha