From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Sun May 01 2022 - 22:50:09 CDT
Hi Ronit,
>From your email it is hard to tell what could be going on.
Can you share the output files from NAMD and from QChem itself (
qmmm_0.input.TmpOut)?
Best,
Marcelo
On Sun, May 1, 2022 at 7:07 PM RonitS Chem <ronits.chem95_at_gmail.com> wrote:
> Hello all,
>
> I was trying to run qm/mm calculations using the NAMD-QChem with the python
> wrapper provided. However, NAMD crashes at the exact same step everytime I
> try to run any calculation. The step is as described below, taken directly
> from the output file but redacted for brevity,
>
> TCL: Running for 2000000 steps
>
> Info: List of ranks running QM simulations: 0.
>
> You are running Q-Chem version: 5.4.2
>
> #
>
> # job setting
>
> # .
>
> # .
>
> # qchem directory setting
>
> # .
>
> # .
>
> # parallel setting
>
> # .
>
> numQMatms: 7 ; numPntChr 1488
>
> Sum of the charges: -1.7763568394002505e-15
>
> command: cd
>
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