Re: An running issue in eABF-replica calculations

From: Jérôme Hénin (
Date: Mon Mar 08 2021 - 16:41:24 CST

Dear Hua Hao and René,

I was not aware of that use of eABF in multiple-walker form in the
tutorial. That is not a documented/supported feature, and there is a little
work to properly combine the data.
Anyway, I have just pushed a commit that partly reverts the previous one.
What remains is that ABF files are written after sharing, so the plain ABF
data should be the same for all replicas.

Best regards,

On Mon, 1 Mar 2021 at 16:28, hua hao <> wrote:

> Thanks, Abhishek.
> I try to do it, but the problem is still present.
> Abhishek Acharya <>于2021年3月1日 周一上午8:50写道:
>> Hi,
>> Maybe you can try something like this.
>> mpirun -n 28 namd2 +replicas 14 eABF.tcl +stdout output_eABF/%d/job00.log
>> Abhi
>> <;!!DZ3fjg!vtVzXY1Bh5MPmObB6F2Kwfd0GmfBZ6lSqQpfcqGBhlh4BSHjQYhNoJJNi11_LlyCCw$> Virus-free.
>> <;!!DZ3fjg!vtVzXY1Bh5MPmObB6F2Kwfd0GmfBZ6lSqQpfcqGBhlh4BSHjQYhNoJJNi11_LlyCCw$>
>> <#m_-4492801418626280070_m_-498203762167974806_m_-5299850564915384101_m_-7084929218411686926_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>> On Mon, Jan 4, 2021 at 6:02 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 (
>>> 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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