Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread TJ Mustard
  On January 25, 2011 at 3:53 PM "Justin A. Lemkul" wrote: > > > TJ Mustard wrote: > > > > >  > 1. Do the systems in question crash immediately (i.e., step zero) or > > do they run > >  > for some time? >

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread TJ Mustard
  On January 25, 2011 at 3:54 PM Mark Abraham wrote: On 01/26/11, TJ Mustard wrote:    

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread Justin A. Lemkul
TJ Mustard wrote: > 1. Do the systems in question crash immediately (i.e., step zero) or do they run > for some time? > Step 0, every time. > 2. If they give you even a little bit of output, you can analyze which energy > terms, etc go haywire with the tips listed here: > All

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread Mark Abraham
On 01/26/11, TJ Mustard wrote: > > > > > > > > > > > > > >   > > > > On January 25, 2011 at 3:24 PM "Justin A. Lemkul" > wrote: > > > > > > > > > > > TJ Mustard wrote: > > > > > > > > > > > >  > >

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread TJ Mustard
  On January 25, 2011 at 3:24 PM "Justin A. Lemkul" wrote: > > > TJ Mustard wrote: > > > > > >  > > > > > > On January 25, 2011 at 2:08 PM Mark Abraham wrote: > > > >> On 26/01/2011 5:50 AM, TJ Must

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread Justin A. Lemkul
TJ Mustard wrote: On January 25, 2011 at 2:08 PM Mark Abraham wrote: On 26/01/2011 5:50 AM, TJ Mustard wrote: Hi all, I am running MD/FEP on a protein-ligand system with gromacs 4.5.3 and FFTW 3.2.2. My iMac will run the job (over 4000 steps, till I killed it) at 4fs step

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread TJ Mustard
  On January 25, 2011 at 2:08 PM Mark Abraham wrote: On 26/01/2011 5:50 AM, TJ Mustard wrote: Hi all,   I am running MD/FEP on a protein-ligand system with gromacs 4.5.3 and FFTW 3.2.2.  

Re: [gmx-users] Two machines, same job, one fails

2011-01-25 Thread Mark Abraham
On 26/01/2011 5:50 AM, TJ Mustard wrote: Hi all, I am running MD/FEP on a protein-ligand system with gromacs 4.5.3 and FFTW 3.2.2. My iMac will run the job (over 4000 steps, till I killed it) at 4fs steps. (I am using heavy H) Once I put this on our groups AMD Cluster the jobs fail even w

[gmx-users] Two machines, same job, one fails

2011-01-25 Thread TJ Mustard
Hi all,   I am running MD/FEP on a protein-ligand system with gromacs 4.5.3 and FFTW 3.2.2.   My iMac will run the job (over 4000 steps, till I killed it) at 4fs steps. (I am using heavy H)   Once I put this on our groups AMD Cluster the jobs fail even wi