Search found 8 matches

by mh11
Wed Aug 26, 2020 7:49 pm
Forum: VTSTTools
Topic: VASP 6.1.0 support
Replies: 5
Views: 2489

Re: VASP 6.1.0 support

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
by mh11
Tue Aug 11, 2015 12:22 pm
Forum: eOn
Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
Replies: 4
Views: 14257

Re: "Unknown Potential: lammps" even though eonclient built with LAMMPS support

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 comp...
by mh11
Tue Aug 11, 2015 12:06 pm
Forum: eOn
Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
Replies: 4
Views: 14257

Re: "Unknown Potential: lammps" even though eonclient built with LAMMPS support

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 ...
by mh11
Mon Aug 10, 2015 4:40 pm
Forum: eOn
Topic: Question about hyperdynamics/bond boost theory
Replies: 2
Views: 11295

Re: Question about hyperdynamics/bond boost theory

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.
by mh11
Sun Aug 09, 2015 5:46 pm
Forum: eOn
Topic: Question about hyperdynamics/bond boost theory
Replies: 2
Views: 11295

Question about hyperdynamics/bond boost theory

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, an...
by mh11
Sun Aug 09, 2015 4:17 pm
Forum: eOn
Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
Replies: 4
Views: 14257

"Unknown Potential: lammps" even though eonclient built with LAMMPS support

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 `...
by mh11
Sun Aug 02, 2015 3:49 pm
Forum: VTSTTools
Topic: Question regarding VASP 5.4.1
Replies: 6
Views: 18712

Re: Question regarding VASP 5.4.1

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.) Alternative...
by mh11
Fri Jul 31, 2015 1:23 pm
Forum: VTSTTools
Topic: Question regarding VASP 5.4.1
Replies: 6
Views: 18712

Question regarding VASP 5.4.1

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. cop...