From: hua hao (haohua0116_at_gmail.com)
Date: Mon Mar 01 2021 - 09:21:29 CST
Thanks, Abhishek.
I try to do it, but the problem is still present.
Abhishek Acharya <abhi117acharya_at_gmail.com>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
>
>
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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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