xtb crashes on Windows immediately

[husakm]

Discussed in https://github.com/grimme-lab/xtb/discussions/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:

F:\xtb_projects\tests>xtb benzene.coord --gfnff  1>out.txt
forrtl: severe (170): Program Exception - stack overflow
Image              PC                Routine            Line        Source

xtb.exe            00000001427595F7  Unknown               Unknown  Unknown
xtb.exe            0000000140D8317C  Unknown               Unknown  Unknown
xtb.exe            00000001408FEF34  Unknown               Unknown  Unknown
xtb.exe            0000000140003F5F  XTB_IO_READER_mp_          64  reader.f90
xtb.exe            000000013FF58478  XTB_PROG_MAIN_mp_         381  main.F90
xtb.exe            000000013FF744FF  MAIN__                     57  primary.f90
xtb.exe            00000001425F58EB  Unknown               Unknown  Unknown
xtb.exe            0000000142759800  Unknown               Unknown  Unknown
kernel32.dll       0000000076EF556D  Unknown               Unknown  Unknown
ntdll.dll          000000007715372D  Unknown               Unknown  Unknown

F:\xtb_projects\tests>pause
Press any key to continue . . .

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

[tobigithub]

@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.

[husakm]

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.

[husakm]

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 ...