Search found 9 matches
- Thu Oct 22, 2020 7:57 pm
- Forum: VTSTTools
- Topic: VASP 6.1.0 support
- Replies: 6
- Views: 155122
Re: VASP 6.1.0 support
Many thanks!
- Wed Aug 26, 2020 7:49 pm
- Forum: VTSTTools
- Topic: VASP 6.1.0 support
- Replies: 6
- Views: 155122
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
Many thanks for your help, great to hear there's 6.1 support!
Best,
Matt
- Tue Aug 11, 2015 12:22 pm
- Forum: eOn
- Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
- Replies: 4
- Views: 171524
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 ...
- Tue Aug 11, 2015 12:06 pm
- Forum: eOn
- Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
- Replies: 4
- Views: 171524
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 ...
Since you've got it working though, I'll delete everything and start again and hopefully figure ...
- Mon Aug 10, 2015 4:40 pm
- Forum: eOn
- Topic: Question about hyperdynamics/bond boost theory
- Replies: 2
- Views: 132203
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.
- Sun Aug 09, 2015 5:46 pm
- Forum: eOn
- Topic: Question about hyperdynamics/bond boost theory
- Replies: 2
- Views: 132203
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 ...
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 ...
- Sun Aug 09, 2015 4:17 pm
- Forum: eOn
- Topic: "Unknown Potential: lammps" even though eonclient built with LAMMPS support
- Replies: 4
- Views: 171524
"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 ...
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 ...
- Sun Aug 02, 2015 3:49 pm
- Forum: VTSTTools
- Topic: Question regarding VASP 5.4.1
- Replies: 6
- Views: 207026
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 ...
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 ...
- Fri Jul 31, 2015 1:23 pm
- Forum: VTSTTools
- Topic: Question regarding VASP 5.4.1
- Replies: 6
- Views: 207026
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 ...
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 ...