Optimization in a field of point charges

[pwging13]

I'm attempting to optimize the QM portion of the water tetramer example here (https://xtb-docs.readthedocs.io/en/latest/pcem.html) by simply adding the --opt flag to the command line and keep getting the error below. I'm using the v6.5.1 precompiled binaries for linux and confirmed the same behavior in 6.5 and 6.4.1.

I don't think this should error out, but maybe I'm missing something.

........................................................................
.............................. CYCLE    2 ..............................
........................................................................
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
xtb                000000000305392D  Unknown               Unknown  Unknown
xtb                0000000003270FC0  Unknown               Unknown  Unknown
xtb                0000000003035969  Unknown               Unknown  Unknown
xtb                00000000030359B0  Unknown               Unknown  Unknown
xtb                00000000030363F3  Unknown               Unknown  Unknown
xtb                000000000060C1BA  xtb_xtb_calculato         195  calculator.f90
xtb                00000000007E9FE4  xtb_optimizer_mp_         551  optimizer.f90
xtb                00000000007E1E66  xtb_optimizer_mp_         379  optimizer.f90
xtb                000000000070D5E8  xtb_geoopt_mp_geo          96  geoopt_driver.f90
xtb                000000000040C622  xtb_prog_main_mp_         630  main.F90
xtb                000000000042492B  MAIN__                     55  primary.f90
xtb                00000000004020EE  Unknown               Unknown  Unknown
xtb                0000000003272460  Unknown               Unknown  Unknown
xtb                0000000000401FD7  Unknown               Unknown  Unknown

[MtoLStoN]

While I can reproduce this error with xTB 6.5.1, it works without a problem with the xTB main branch. This is probably related to #683, which was fixed in #720.

[pwging13]

The error is one in the latest bleeder edge version, so you're probably right. Thanks for the follow up.

On Thu, Nov 17, 2022, 10:29 AM Marcel Stahn @.***> wrote:

While I can reproduce this error with xTB 6.5.1, it works without a problem with the xTB main branch. This is probably related to #683 https://github.com/grimme-lab/xtb/issues/683, which was fixed in #720 https://github.com/grimme-lab/xtb/pull/720.

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