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GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
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Errors Outputs - PSII runs #213

Closed granepura closed 1 year ago

granepura commented 2 years ago

Directory: /home/granepura/PSII/4ub6/ Parameters: /home/granepura/miniconda3/envs/mcce/param/ MCCE Home: /home/granepura/miniconda3/envs/mcce/

Notes • DM – Converted Divya’s tpl file to ftpl • OG – Conda MCCE Installed default parameters (/home/granepura/miniconda3/envs/mcce/paramOG)

Issue#1 : Can't convert FME ligand pdb into ftpl tpl-mcce2free.py • Dir: 4ub6_noHOH_HETATM_FME o Parameter: FME_GR.ftpl

Issue#2 : MCCE steps 1-3 run, but head.2lst and head3.lst are empty, no error output was noted ( These groups are labeled to only have BK with 1 one charge) • Dir: 4ub6_noHOH_HETATM_BCR o Parameter: bcr_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_DGD o Parameter: DGD_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_LMG o Parameter: LMG_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_LHG o Parameter: LHG_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_LMT o Parameter: DGD_LMT.ftpl

• Dir: 4ub6_noHOH_HETATM_SQD o Parameter: SQD_DM.ftpl

Issue#3 : MCCE steps 1-3 run, but error message is jargon Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

0 0x7ffff7ac1ef7 in ???

1 0x7ffff7ac112d in ???

2 0x7ffff71f14af in ???

3 0x486194 in sclbp_

at src/scale.f:469

4 0x482133 in vwtms_

at src/vwtms2.f:1438

5 0x475647 in epsmak_

at src/epsmak.f:132

6 0x402a5d in qdiff

at src/qdiff4v.F:205

7 0x4048df in main

at src/qdiff4v.F:455 Segmentation fault (core dumped)

• Dir: 4ub6_noHOH_HETATM_CL o Parameter: CL_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_CLA o Parameter: CLA_DM.ftpl

• Dir: 4ub6_noHOH_HETATM_HEC o Parameter: hem_OG.ftpl

• Dir: 4ub6_noHOH_HETATM_HEM o Parameter: hem_OG.ftpl