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UCL-RITS / rcps-buildscripts

Scripts to automate package builds on RC Platforms
MIT License
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GROMACS 2018.3 with Plumed 2.4.3 #245

Closed heatherkellyucl closed 5 years ago

heatherkellyucl commented 5 years ago

IN:03456050

We don't have a GROMACS 2018 with plumed yet as it wasn't available last time. 2018.3 wanted for -hrex bugfixes.

owainkenwayucl commented 5 years ago
owainkenwayucl commented 5 years ago

Great joy:

+ ERROR in test basic/rt11c/
+ check file basic/rt11c/report.txt for more information
+ ERROR in test basic/rt28/
+ check file basic/rt28/report.txt for more information
+ ERROR in test basic/rt34/
+ check file basic/rt34/report.txt for more information
+ ERROR in test basic/rt43/
+ check file basic/rt43/report.txt for more information
+ ERROR in test basic/rt65/
+ check file basic/rt65/report.txt for more information
+ ERROR in test basic/rt67-mpi/
+ check file basic/rt67-mpi/report.txt for more information
+ ERROR in test basic/rt-make-1/
+ check file basic/rt-make-1/report.txt for more information
+ ERROR in test isdb/rt-emmi/
+ check file isdb/rt-emmi/report.txt for more information
+ ERROR in test isdb/rt-jcouplings/
+ check file isdb/rt-jcouplings/report.txt for more information
+ ERROR in test multicolvar/rt15/
+ check file multicolvar/rt15/report.txt for more information
+ ERROR in test secondarystructure/rt32/
+ check file secondarystructure/rt32/report.txt for more information
+++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Final report:
+ 281 tests performed, 128 tests not applicable
+ 11 errors found
+ Find the bug!
+ To replace references, go to the test directory and
+ type 'make reset'
make[1]: *** [checkfail] Error 1
make[1]: Leaving directory `/dev/shm/plumed-build.NAxIU8NB/plumed2-2.4.3/regtest'
make: *** [check] Error 2
[ccspapp@login12 build_scripts]$
owainkenwayucl commented 5 years ago

These are all numerical errors. Most of which are in the final significant figure, some of which are really much worse.

owainkenwayucl commented 5 years ago

The tests pass on the non-AVX2 build node on Legion so at Heather's suggestion that this caused problems in the past, disable AVX2.

owainkenwayucl commented 5 years ago

This is done on Grace, Legion, Thomas. Just waiting for it to finish building on Myriad.

I've contacted the user.