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HI,
I am new to Moltemplate. I am trying to build a small organic molecule for lammps. I obtained the all_atom_geometry_optimized.lt, In this file it automatically using GROMOS_54A7_ATB which I wan…
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I'm interested in the possibility of ultimately reusing core features of LSDTT directly from other C++ applications or from Python, i.e, bypassing the drivers, I/O files, etc. It's great to have drive…
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When I went implement a parallel scheme to generate hierarchical porous structure, some different situation accrues:
1- network when defines by 3 different names: merge command works well
[1.txt](ht…
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After discussion with @benbovy we think that it would be best to rename all driver functions and executables in a standardised way so that they can be installed and all linked together.
I suggest w…
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Hello, Andrew.
I'm a student who just started using moltemplate. I found that the examples in official website of moltemplate do not include crystal construction, such as hexagonal crystal of SiC. Th…
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Hi! This is Steven
When I try to run `lmp -in water_minimize.in`
it will show this error:
```
LAMMPS (17 Feb 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:…
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Hello all,
Very happy with the tools - thank you for maintaining them and integrating with LAMMPS. I am running some vacuum simulations and while increasing the number of GPUs (and mpi ranks), I r…
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### Description
The unit test coverage of all the packages in Vitess need to be checked and improved upon.
We can look at https://app.codecov.io/gh/vitessio/vitess/tree/main for better guidance on…
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Dear MK,
I have a LAMMPS data file and a LAMMPs dump file that I'd like to convert to config.Z1 file for analysis. However, inputting the dump file directly in Z1+ program resulted in crashing. I t…
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### Feature Description
Ideally, `staticcheck ./go/...` would report 0 violations, this issue is meant to track our violations so we can gradually work down to zero. It's likely too long to fit into …