An running issue in eABF-replica calculations

From: hua hao (
Date: Mon Jan 04 2021 - 10:59:56 CST

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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