From: hua hao (haohua0116_at_gmail.com)
Date: Mon Mar 01 2021 - 06:22:02 CST
No, I have not.
René Hafner TUK <hamburge_at_physik.uni-kl.de>于2021年3月1日 周一上午3:28写道：
> 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/).
>
> 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
>
> --
*Hua Hao*
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