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updated README file from @sjplimp

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Axel Kohlmeyer
2022-09-12 16:19:34 -04:00
parent 1abfec066c
commit 44b8eee180
1 changed files with 14 additions and 2 deletions
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examples/QM/LATTE/README
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@ -54,7 +54,19 @@ Building 3 codes needed to run these examples
(3) Build LAMMPS with its MDI package
also with the MOLECULE package for these example scripts
Build with CMake (NOTE: do not use traditional make for this use case)
Build with traditional make
% cd lammps/lib/mdi
% python Install.py -m mpi # downloads and builds MDI
% cd ../../src
% make yes-mdi yes-molecule
$ make mpi # creates lmp_mpi
% mkdir build; cd build
% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
% make # creates lmp
Build with CMake
% cd lammps
% mkdir build; cd build
@ -63,7 +75,7 @@ Build with CMake (NOTE: do not use traditional make for this use case)
(4) Copy LAMMPS and LATTE executables into this dir
Copy the LAMMPS executable into this dir as lmp_mpi.
Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi.
Copy the LATTE executable LATTE_DOUBLE into this dir.
The run commands below assume you have done this.