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Hi community,
This RFC is about a proposal to refactor DPGEN workflow with a new design based on DFlow
A typical DPGEN2 configuration is like the below:
https://github.com/deepmodeling/dpgen2/…
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An earlier approach and goal of LAMMPS-MD FILE-IO was to avoid reading from file unless required.
We were originally writing to particle data (ABCParticle related information) to just one file. The …
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Hello,
I am attempting to create a GAP potential for silicon and carbon. I have installed the QUIP library with the architecture linux_x86_64_gfortran. For the training of the GAP I am using the fo…
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Hi @htz1992213 , I'm trying to understand how to convert literature Lennard Jones parameters into LAMMPS format, and I'm concerned that the ones for ions stored in `/data/ions` may not have been conve…
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Dear Developers:
In RASPA, calculations for flexible frameworks with P1 symmetry are very time-consuming. Does gRASPA support calculations for flexible frameworks? For example, are the following keyw…
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I have pytorch==1.10.1 with cuda 10.2 support
I have cuda 11.2 on my system.
I compiled LAMMPS without any additional package, only Nequip support. There was no error during compilation.
I traine…
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LAMMPS has a wide array of atom_styles, many for doing types of simulations that GROMACS and Desmond simply don't support.
Annoyingly, each of these types changes the formatting of the atoms lines in…
ctk3b updated
9 years ago
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Hello
I am running convert.py using the following command:
`python intermol/convert.py --lmp_in /to_directory/mont0_333_K_15_single_layer.data --gromacs --odir test_output`
I have tried with…
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When compiling vmd as a shared library (https://github.com/Eigenstate/vmd-python), the lammpsdata plugin does not work properly with CGCMM-styled lammps-data files - the std::bad_array_new_length exce…
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The OpenMP package in LAMMPS utilizes data replication to avoid write conflicts on the force array. This works very well for small amounts of threads. It may be worthwhile to explore to use a combinat…