CDash : UNRES

0.23s

Test: UNRES_REGULAR (Passed)
Build: Linux-ifort-noMPI E0LL2Y (dell15) on 2024-03-06 03:37:24
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6

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Test output

CTEST_FULL_OUTPUT
Inside initialize thetname_pdb 
 /tmp/cdash/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=  -6.01841753100652     
 Regularization: pass:           2
 Etot=  -9.41890615615156     
 Final minimization ... 
 Etot=  -9.53531019626436     
********** Program terminated normally.
SUMSL return code 8
WARNING = SUMSL return code 8 is not 4
OK: absdiff= 5.220417, ene= -10.479310