14752, GROMACS decompostion error for 10 threads

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caog
Posts: 2
Joined: Thu Mar 19, 2020 10:09 am

14752, GROMACS decompostion error for 10 threads

Post by caog »

Fails for 10 threads, works for 8, 9.

Known issue 1307 on FAH github.

Code: Select all

08:19:10:WU01:FS00:0xa7:******************************** Build - libFAH ********************************
08:19:10:WU01:FS00:0xa7:    Version: 0.0.18
08:19:10:WU01:FS00:0xa7:     Author: Joseph Coffland <joseph@cauldrondevelopment.com>
08:19:10:WU01:FS00:0xa7:  Copyright: 2019 foldingathome.org
08:19:10:WU01:FS00:0xa7:   Homepage: https://foldingathome.org/
08:19:10:WU01:FS00:0xa7:       Date: Nov 5 2019
08:19:10:WU01:FS00:0xa7:       Time: 06:13:26
08:19:10:WU01:FS00:0xa7:   Revision: 490c9aa2957b725af319379424d5c5cb36efb656
08:19:10:WU01:FS00:0xa7:     Branch: master
08:19:10:WU01:FS00:0xa7:   Compiler: GNU 8.3.0
08:19:10:WU01:FS00:0xa7:    Options: -std=c++11 -O3 -funroll-loops -fno-pie
08:19:10:WU01:FS00:0xa7:   Platform: linux2 4.19.0-5-amd64
08:19:10:WU01:FS00:0xa7:       Bits: 64
08:19:10:WU01:FS00:0xa7:       Mode: Release
08:19:10:WU01:FS00:0xa7:************************************ Build *************************************
08:19:10:WU01:FS00:0xa7:       SIMD: avx_256
08:19:10:WU01:FS00:0xa7:********************************************************************************
08:19:10:WU01:FS00:0xa7:Project: 14572 (Run 0, Clone 604, Gen 0)
08:19:10:WU01:FS00:0xa7:Unit: 0x0000000080fccb025e72ebe54eca7a4c
08:19:10:WU01:FS00:0xa7:Reading tar file core.xml
08:19:10:WU01:FS00:0xa7:Reading tar file frame0.tpr
08:19:10:WU01:FS00:0xa7:Digital signatures verified
08:19:10:WU01:FS00:0xa7:Calling: mdrun -s frame0.tpr -o frame0.trr -x frame0.xtc -cpt 15 -nt 10
08:19:10:WU01:FS00:0xa7:Steps: first=0 total=500000
08:19:10:WU01:FS00:0xa7:ERROR:
08:19:10:WU01:FS00:0xa7:ERROR:-------------------------------------------------------
08:19:10:WU01:FS00:0xa7:ERROR:Program GROMACS, VERSION 5.0.4-20191026-456f0d636-unknown
08:19:10:WU01:FS00:0xa7:ERROR:Source code file: /host/debian-stable-64bit-core-a7-avx-release/gromacs-core/build/gromacs/src/gromacs/mdlib/domdec.c, line: 6902
08:19:10:WU01:FS00:0xa7:ERROR:
08:19:10:WU01:FS00:0xa7:ERROR:Fatal error:
08:19:10:WU01:FS00:0xa7:ERROR:There is no domain decomposition for 10 ranks that is compatible with the given box and a minimum cell size of 1.37225 nm
08:19:10:WU01:FS00:0xa7:ERROR:Change the number of ranks or mdrun option -rcon or -dds or your LINCS settings
08:19:10:WU01:FS00:0xa7:ERROR:Look in the log file for details on the domain decomposition
08:19:10:WU01:FS00:0xa7:ERROR:For more information and tips for troubleshooting, please check the GROMACS
08:19:10:WU01:FS00:0xa7:ERROR:website at http://www.gromacs.org/Documentation/Errors
08:19:10:WU01:FS00:0xa7:ERROR:-------------------------------------------------------
Joe_H
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Re: 14752, GROMACS decompostion error for 10 threads

Post by Joe_H »

I passed on the report.
Image

iMac 2.8 i7 12 GB smp8, Mac Pro 2.8 quad 12 GB smp6
MacBook Pro 2.9 i7 8 GB smp3
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