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Bug #1286

QM/MM Build Broken

Added by Justin Lemkul almost 4 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
build system
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

As reported on gmx-users, installing QM/MM support with ORCA silently fails. Installation proceeds without error, but the mdrun binary gives a fatal error (Ab-initio calculation only supported with Gamess, Gaussian or ORCA.) From config.h, I can see that GMX_QMMM_ORCA is never #defined, and it appears that the environment variable is never set. I have found that GMX_QMMM_ORCA is not listed in config.h.cmakein, which causes the problem. I will upload a patch to Gerrit to fix this issue, but it appears that the ORCA QM/MM interface still does not actually work, since the mdrun executable fails with a fatal error, but that's a separate issue.

Associated revisions

Revision 0e4e3ca8 (diff)
Added by Justin Lemkul almost 4 years ago

Fixes to config.h.cmakein to set GMX_QMMM_ORCA.

Installing using ORCA for QM calculations would proceed without
any issue, but the mdrun executable was nonfunctional because
GMX_QMMM_ORCA was never #defined, so the code was not correctly
compiled.

Fixes #1286

Change-Id: I230ded2d3cdbd9c5fc3e865d0b20049effb16766

History

#1 Updated by Justin Lemkul almost 4 years ago

  • Status changed from New to Fix uploaded

#2 Updated by Justin Lemkul almost 4 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#3 Updated by Rossen Apostolov over 3 years ago

  • Status changed from Resolved to Closed

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