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.....
I am also encountering the same problem. Thought that the antivirus lists the folder under blocked list. Removed the same. Still not getting solved.
I don't understand, i even tested the example files and nothing works
Ok, so I re-installed it on my new PC. This time I made sure that the Burai folder is on C: and I copied the cif files directly into the Burai examples folder. I tried one of the test cifs and it didn't work for the band structure. Then I started the SCF followed by the Band and it worked. It seems like you have to do the SCF beforehand. Then I tried my own cif and it failed to read it. I noticed that the cif syntax is different and made a custom cif with the example files and it worked. I tried it with Ba(NO3)2 and got an error again. I found that Burai was reading the Ba2+ as Ba+ only. So I edited the cif again and it worked. So now for normal elements it seems to work for me. But when I add my own compounds (they contain Europium), also it has a PBE Pseudopotential I get the same errors message again.
So I guess it has to do with the heavier elements but I'm still experimenting here.
Can someone shed some light on this one? This is a real concern. Many of us don't know how to solve this problem
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.
So I removed Version 1.3 and installed Version 1.2 and then directly moved the folder to C: as described in the installation manual. I set the path from mpiexec.exe to mpirun like I found on YouTube and also downloaded the latest version of msmpi.dll from Microsoft. After that I was able to at least open the pw.exe manually and it opens now in a seperate command promt saying:
Program PWSCF v.6.1 starts on 21Feb2019 at 7:41:20
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 2 processor cores
Number of MPI processes: 1
Threads/MPI process: 2
Waiting for input...
So it seems like there is no issue with the pw.exe file anymore. Launching Burai 1.2 and starting a random SCF calculation I won't get the first error message anymore about the mpiexe.exe. Also switiching the command back from mpirun to mpiexec doesn't seem to cause any issues. I guess this first error message has been resolved by moving the folder into the C drive directly. However I still get the second error message with the pw.exe although it seems to work fine.
I also made sure to only save the files in the .burai folder under users as there seems to be an issue once you save it elsewhere.
At this point I'm pretty much clueless again about how to continue.