Re: An running issue in eABF-replica calculations

From: Abhishek Acharya (abhi117acharya_at_gmail.com)
Date: Mon Mar 01 2021 - 06:50:20 CST

Hi,

Maybe you can try something like this.
mpirun -n 28 namd2 +replicas 14 eABF.tcl +stdout output_eABF/%d/job00.log

Abhi

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On Mon, Jan 4, 2021 at 6:02 PM hua hao <haohua0116_at_gmail.com> 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*
>
>

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