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srmnitc / calphy-publication-examples

Repository containing examples shown in the calphy paper
GNU General Public License v2.0
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calphy does not use NVT ensemble #2

Closed ZAhra-Rjz closed 4 months ago

ZAhra-Rjz commented 5 months ago

I want to calculate free energy for a range of temperatures: 300 -2400, with NVT. According to Calphy documentation, if I use mode: ts and npt: True, then it does the NPT calculation. otherwise, the NVT ensemble is used. it means if I use mode: ts and npt: False, then NVT ensemble is used. I tried many times with these changes but in both ways when I check calphy.log it shows npt ensemble is used.

Am i doing something wrong?

srmnitc commented 5 months ago

Could you please post your calphy.log file, and your input file?

ZAhra-Rjz commented 5 months ago

I uploded input scripts of npt and nvt calculation. also calphy.log files. I usually check log.lammps file that shows me for both cases npt is considered. So, I uploaded log file also for you.

Thank you

nvt-log.lammps.txt npt-calphy.log npt-log.lammps.txt nvt-calphy.log npt.yaml.txt nvt.yaml.txt

srmnitc commented 5 months ago

Thanks! It looks like a bug. I will transfer this issue to calphy repo, and fix it. Thanks for reporting.

ZAhra-Rjz commented 5 months ago

Ok. Thank you. How long does it take to fix the bug? Can you inform me whenever it is fixed?

srmnitc commented 5 months ago

Hi @ZAhra-Rjz I will comment and tag you when its done. I think this could be fixed this week, around Thursday should be ok.

srmnitc commented 4 months ago

Hi @ZAhra-Rjz I was unable to reproduce this error. Upon taking a closer look, it seems that use have used the npt keyword under md section. This is not correct. npt is one of the main keywords, appearing under calculations, see docs. I am going to go ahead and close this issue, feel free to reopen if needed.