Re: [QE-users] Coupling lammps and QE. Qmmm package

2021-11-18 Thread MR. S D V S S VARMA SIRUVURI via users
On Thu, 28 Oct, 2021, 9:37 AM MR. S D V S S VARMA SIRUVURI, < sd...@iitbbs.ac.in> wrote: > Sir, > > I tried coupling using cmake. > > Versions used: Lammps - 31Aug2021 and QE version - 6.6 > > The following steps were followed and errors encountered. > >1. Goto Lammps-31-Aug-2021 folder: used

Re: [QE-users] Coupling lammps and QE. Qmmm package

2021-11-05 Thread MR. S D V S S VARMA SIRUVURI via users
Sir, I tried coupling using cmake. Versions used: Lammps - 31Aug2021 and QE version - 6.6 The following steps were followed and errors encountered. 1. Goto Lammps-31-Aug-2021 folder: used commands: mkdir build-qmmm cd build-qmmm cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes -D BUILD

[QE-users] Coupling lammps and QE. Qmmm package

2021-10-27 Thread MR. S D V S S VARMA SIRUVURI via users
Sir, I tried coupling using cmake. Versions used: Lammps - 31Aug2021 and QE version - 6.6 The following steps were followed and errors encountered. 1. Goto Lammps-31-Aug-2021 folder: used commands: mkdir build-qmmm cd build-qmmm cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes -D BUILD