CDash : UNRES

0.20s

Test: UNRES_REGULAR (Failed)
Build: homology Linux-ifort-noMPI E0LL2Y (dell15) on 2020-03-15 17:10:53
Repository revision: 0c54565e07563e4495b18e8ccf9b0974c295c1f9

Exit Value	2

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Test output

CTEST_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=  -55.7522105763452     
 Regularization: pass:           2
 Etot=  -58.3625151898362     
 Final minimization ... 
 Etot=  -58.4556920389694     
********** Program terminated normally.
SUMSL return code 4
CRITICAL: energy is loo large 11.828700, ene= -59.378700