Hi, I recently downloaded Burai for the first time and tried to run it on my Windows PC. Accoring to the instructions here it seems like it would be sufficient enough to just extract the ZIP and launch the Burai executable from the bin folder. I tried it on three different PC's now, all have the latest update of Java. Whenever I simply click any given example CIF like TiO2 and try to calculate something like the SCF or the bandstructure and launch it it will immediatly stop the calculation and give me the same error report: ERROR in running the project: C:\Users\####\.burai\####
COMMAND: C:\Users\####\Desktop\BURAI1.3_Windows\exec.WIN\mpi\mpiexec.exe -n2
C:\Users\####\Desktop\BURAI1.3_Windows\exec.WIN\qe\pw.exe -in espresso.in I don't know do I have to set-up something or launch something when I install the software? If I click those error files it gives me: For mpiexec.exe:
It opens up a command prompt very quickly and then closes it again.
For pw.exe:
It bascially says that the Code cannot be run as msmpi.dll was not found.
But msmpi.dll is in the folder as well....
Any suggestions what I have to do here? Is it because I just start off randomly perhaps? Because I only wanted to try how the software behaves before I get into actual calculations and simply clicked the one I was interested in, the SCF and the band structure. But perhaps you can't simply start right in the middle but have to prepare the files first. I don't know...
EDIT:
I also tried downloading Burai 1.2 and get the exact same error messages simply with 1.3 swapped for 1.2.....
Another Comment: I now also looked into the crash report: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from read_namelists : error # 5010
bad line in namelist &control: " max_seconds = " 8,64000e+04"" (error could be in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So I looked for this line and it's in the espresso input:
&CONTROL
calculation = "scf"
max_seconds = " 8,64000e+04""
outdir = "./"
prefix = "espresso"
pseudo_dir = "C:\Users\#####\.burai\.pseudopot"
title = "ABC(SCF)"
wf_collect = .TRUE.
wfcdir = "./"
/
Seems like this is generated automatically as I only opened up an example CIF here and hit run much like in other tutorials I found.