Packmol - Creates Initial Configurations for Molecular Dynamics Simulations
official-site: https://m3g.github.io/packmol
Please always cite one of the following references in publications for which Packmol was useful:
L Martinez, R Andrade, EG Birgin, JM Martinez, Packmol: A package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30, 2157-2164, 2009. (https://doi.org/10.1002/jcc.21224)
JM Martinez, L Martinez, Packing optimization for the automated generation of complex system's initial configurations for molecular dynamics and docking. Journal of Computational Chemistry, 24, 819-825, 2003. (https://doi.org/10.1002/jcc.10216)
This is an unofficial GPU-release of packmol by ECHO.
This is designed for massive system packing and show about 8-12X speedup on 40200 atoms system.
This version is built on Packmol 21.2.3 package.
The default build uses the original CPU computef/computeg algorithms:
make
For NVIDIA GPUs with NVIDIA HPC SDK:
make OPENACC=1 FORTRAN=nvfortran ( if you are unfamiliar with HPC-SDK, you can also search how to install an OpenACC version of VASP.)
Optional diagnostic compiler output:
make OPENACC=1 FORTRAN=nvfortran FLAGS="-O2 -Minfo=accel"
!MIND THAT packmol compiled by this input can only be used on NVIDIA GPUs with the same computational capability.
!For example, if you compile this on RTX4090 machine, you can't use it on RTX3090 or RTX5090 before you recompile it on these machines.