You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I was trying to run on Windows the pre-build xtb.exe.
It does not start due to missing Intel .dll - so based on the information form www abut the build for Intel Fortran 2022, I had instaled
the Intel 2022.2.0.9553 runtimes for C and Fortran ...
After the Runtime installation, xtb starts + give the input text screen text and than crashes with following ouput:
@husakm Try this older release: 6.5.0 release: xtb-6.5.0-windows-x86_64.zip
(SHA256: 7b01a1d51537fe6a9dd7ed1ff6a21e7ba6b32b8431ea1709ca47095ec1eec70e)
It has the missing libiomp5md.dll attached. Also use an XYZ file for benzene, just to double check. And see if it runs under https://atomistica-online-xtb.anvil.app/
The 6.5.0 and 6.7.0 version run fine under Windows, otherwise just use WSL2.
I can confirm both 6.5.0 and 6.7.0 works OK if i put in the directory the libiomp5md.dll from the xtb-6.5.0-windows-x86_64.zip file. The 6.5. reports "Input file format not suitable for GFN-FF!", but 6.7.0 generates energy exactly same as on the test output.
I suggest to always distribute the binary with all required .dll because it sounds like the official Intel Fortan runtime distribution contains different version of libiomp5md.dll than the one used for your build.
I apology for miss-information. It sounds like my benzene.coord file was wrong and the reason of the crash. I had re-created the file from data on your www and it works now. So the Intel runtimes for Fortran 2022 are probably OK ...
Discussed in #995
Originally posted by husakm March 20, 2024
Hi all
I was trying to run on Windows the pre-build xtb.exe.
It does not start due to missing Intel .dll - so based on the information form www abut the build for Intel Fortran 2022, I had instaled
the Intel 2022.2.0.9553 runtimes for C and Fortran ...
After the Runtime installation, xtb starts + give the input text screen text and than crashes with following ouput:
Does anybody have experiences with xtb under Windows and how to setup it correctly + give me some glue what to do ?
Michal Husak
UCT prague
The text was updated successfully, but these errors were encountered: