orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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Example-PbSnTe-SQS stops without any error #32

Closed redmack closed 4 years ago

redmack commented 4 years ago

I am a new supercell user. When I run the example PbSnTe-SQS with df.cfg.bash script the program runs but after few seconds it got stuck without any errors. The program requires gulp. I have it installed it and the other examples (like ice-Ih) which also requires gulp runs perfectly.

OS:Ubuntu 20.04 LTS Gulp: 5.2 Supercell version: Latest (installed with the following commands) git clone --recursive https://github.com/orex/supercell.git && cd supercell && mkdir build && cd build && cmake ../ && make && sudo make install)

Screenshot from 2020-07-22 10-40-54 Screenshot from 2020-07-22 10-39-58

The path shows the gulp executable.

orex commented 4 years ago

Please confirm that Ca2Al2SiO7 example is working (first section in the tutorial) and than run the script above with command bash -x ./df_cfg.bash

redmack commented 4 years ago

The Ca2Al2SiO7 examples works perfectly. Then ran the PbSnTe-SQS example using you bash -x ./df_cfg.bash command. The results seem the same.

the gulp just stops calculation after a certain time. Like it should create 4 inputs according to rcuts value but in that process it just stops in the middle of the first step.

Screenshot from 2020-07-22 11-33-04 Screenshot from 2020-07-22 11-33-32 Screenshot from 2020-07-22 11-37-38 Screenshot from 2020-07-22 11-39-21 Screenshot from 2020-07-22 11-48-13

orex commented 4 years ago

It looks like, that this is a GULP problem. Try to run GULP with command gulp < input_r4.51.gulp > g_r4.51.out and check what is going on there. Probably it gives you some error/hints in output. The script was written 5 years ago. Probably GULP change interface. May be you can download and install old version of the program.

redmack commented 4 years ago

I also tried running the command gulp < input_r4.51.gulp > g_r4.51.out but same problem. The old version of GULP (4.2) also didn't solve the issue. In the end, just found a solution. Apparently, it was due to the OS (Ubuntu 20.04 LTS). I just ran the same code in Ubuntu 18.04 and it works fine. Strange!!

orex commented 4 years ago

Strange.)))

orex commented 4 years ago

Closed due to problem in GULP and 2 weeks of inactivity.