[gmx-users] g_wham error analysis hangs

Hi, I have a problem with the error analysis of g_wham. The PMF profile and sampling windows looks good, but when I try to generate error bars g_wham hangs. This is what I do: g_wham_mpi -if pullf-files.dat -it tpr-files.dat -o -hist -nBootstrap 50 -bins 50 -bs-method traj-gauss -bsres -ac y

Re: [gmx-users] g_wham error analysis hangs

On 8/5/13 2:29 AM, Magnus Andersson wrote: Hi, I have a problem with the error analysis of g_wham. The PMF profile and sampling windows looks good, but when I try to generate error bars g_wham hangs. This is what I do: g_wham_mpi -if pullf-files.dat -it tpr-files.dat -o -hist -nBootstrap 5

Re: [gmx-users] g_wham error analysis hangs

> > I've had this happen before when trying to analyze too many data points. Try > reducing the size of the input data using -b to see if that helps. > > -Justin Thanks for the suggestion, Justin. However, either it hangs or I get: Fatal error: Tryig to estimtate autocorrelation time from on

Re: [gmx-users] g_wham error analysis hangs

On 8/5/13 8:06 AM, Magnus Andersson wrote: I've had this happen before when trying to analyze too many data points. Try reducing the size of the input data using -b to see if that helps. -Justin Thanks for the suggestion, Justin. However, either it hangs or I get: Fatal error: Tryig to

Re: [gmx-users] g_wham error analysis hangs

> What version of Gromacs are you using? How many data points do you have in > the full set? > > -Justin > Gromacs 4.6 not sure what you mean by data points, but: dt = 0.002 nsteps = 100 and total number of atoms in the system: 265,891 # frames

Re: [gmx-users] g_wham error analysis hangs

On 8/5/13 8:21 AM, Magnus Andersson wrote: What version of Gromacs are you using? How many data points do you have in the full set? -Justin Gromacs 4.6 not sure what you mean by data points, but: dt = 0.002 nsteps = 100 Not relevant, but

Re: [gmx-users] g_wham error analysis hangs

Hi Magnus, I just read your mail. Sound very much like a bug, which never occurred to me though. But I did not use -bs-method traj-gauss a lot. Does the error also occur with -bs-method traj? Btw: with -bs-method traj-gauss or traj, you need realistic estimates of the autocorrelation times (ACTs)

Re: [gmx-users] g_wham error analysis hangs

Hi Jochen, Seems as if this error was associated with the mpi version. Everything worked ok when running it locally. Best regards / Magnus On Aug 12, 2013, at 1:50 PM, Jochen Hub wrote: > Hi Magnus, > > I just read your mail. Sound very much like a bug, which never occurred > to me though.