Re: An running issue in eABF-replica calculations

From: René Hafner TUK (hamburge_at_physik.uni-kl.de)
Date: Mon Mar 01 2021 - 02:28:52 CST

Hi,

     I experience this as well.

     Has there been any update regarding this?

Kind regards

René

On 1/4/2021 5:59 PM, hua hao wrote:
> Hi NAMD developers and users,
>
> I am learning Tutorial_QMMM_String_eABF recently, which was introduced
> to be an advanced tutorial for QMMM in NAMD page
> (http://www.ks.uiuc.edu/Research/qmmm/
> <http://www.ks.uiuc.edu/Research/qmmm/>).
>
> When running the eABF job by "mpirun -n 28 namd2 +replicas 14 eABF.tcl
> +stdout output_eABF/%1d/job00.%1d.log", it is strange that some
> necessary files with the suffix .grad, .count, .pmf, .zcount, and
> .zgrad were only present in the first replica (i..e 0), but not in
> other replicas (i.e. 1-13). NAMD-2.14 and NAMD-Gib-2020-12-07 were
> used to perform the above calculations, and these packages were both
> complied using openmpi-3.1.4 build on Intel-icc. We also tried the
> pre-compiled Linux-x86_64-netlrts and Linux-x86_64-verbs, the error
> was still present.
>
> Normally, these files should appear in each replica.
>
> Could you help me with this issue? Thank you very much.
>
> *Hua Hao*
>

-- 
--
Dipl.-Phys. René Hafner
TU Kaiserslautern
Germany

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