UT theoretical chemistry code forum

Many thanks!

Hi Graeme, can I ask to verify that the tar on the website includes the VASP 6.1 patch? The version I see is 179 which only includes the (5.32, 5.4.1, 5.4.4) patches. I'm not able to access the SVN repository myself.

Many thanks for your help, great to hear there's 6.1 support!

Best,

Matt

Excellent! It worked second time. Sorry to have bothered you about it. I can only speculate that I initially made without LAMMPS support, and maybe some files from that previous compilation were left over, even though it reported compiling +LAMMPS at the end, because this second time I tried to ...

Thanks. I didn't have any problem compiling liblammps_serial.a though (I tried renaming it to liblmp_serial.a just in case, because that's what the EON page calls it, but then eonclient doesn't compile). Since you've got it working though, I'll delete everything and start again and hopefully figure ...

Thanks very much for this response. I'll try out my system once I have EON working with LAMMPS potential support before I ask any follow-up questions, just to get a better sense for how it works.

Hi, I'm reading the configuration options on http://theory.cm.utexas.edu/eon/hyperdynamics.html and just want to make sure I understand them correctly. I'm very new to hyperdynamics, though I've done a lot of molecular dynamics simulations previously. I've had a read of the two referenced papers ...

Hi, I followed the instructions on your website. Made STUBS/libmpi_stubs.a and liblammps_serial.a using the 15May15 version of LAMMPS, copied them in, then compiled eonclient with `make LAMMPS_POT=1`. At the end of the compilation, it printed "POTENTIALS: [...] +LAMMPS [...]", yet when I go to the ...

Hi Zhiyao, Many thanks for the reply, I'll try the compilation as instructed. Just to check, can you confirm VTST (specifically NEB/climbing NEB) will still function correctly even without the patches to main.F/main_mpi.F? (I wasn't sure what the patches did so just wanted to make sure ...

Hello, I saw R158 of VTST includes changes for VASP 5.4.1 support, but the download still includes two patches for 5.3.2. Could you clarify if VTST supports 5.4.1 and also what the proper steps for compilation are? My understanding currently is: 1. overwrite VASP's src/neb.F with VTST's neb.F 2 ...