0.24s
Test: UNRES_REGULAR
(Failed)
Build: homology Linux-ifort-noMPI E0LL2Y
(dell15)
on 2019-09-14 04:01:13
Repository revision: 42c272d4dee3edd0c57633b384f4e3f0a174c468
Show Command Line/bin/sh "/tmp/cdash/homology/build/source/unres/src_MD/test_prota_E0LL2Y.sh" "1l2y_MIN_REGULAR_INT" "1"
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Test outputCTEST_FULL_OUTPUT
Inside initialize thetname_pdb
/tmp/cdash/homology/source/PARAM/thetaml.5parm
51 opened
********************************************************************************
United-residue force field calculation - serial job.
********************************************************************************
indpdb= 33 pdbref= T
Call Read_Bridge.
ns= 0
Enter REGULARIZE: nnt= 2 nct= 21 nsup= 20
nstart_seq= 2 nstart_sup 2
Enter REGULARIZE: Initial RMS deviation: 0.00000
Regularization: pass: 1
Etot= -56.2363536986035
Regularization: pass: 2
Etot= -58.3588225767550
Final minimization ...
Etot= -58.4565947606790
********** Program terminated normally.
SUMSL return code 8
WARNING = SUMSL return code 8 is not 4
CRITICAL: energy is loo large 11.834550, ene= -59.384550