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Test Trans_300K_S1_opt failed using the original input #71

Open xiongyan21 opened 9 months ago

xiongyan21 commented 9 months ago

Test Trans_300K_S1_opt failed using the original input with GAMESS2023R2 compiled on Ubuntu18.04, MKL, and gfortran 7.5.0 ? ... NSERCH: 1 E= -248.1949794999 GRAD. MAX= 0.0105046 R.M.S.= 0.0035799

      HESSIAN UPDATED USING THE BFGS FORMULA
         ACTUAL ENERGY CHANGE WAS  -0.0069489980
      PREDICTED ENERGY CHANGE WAS  -0.0081229130 RATIO=  0.855
      MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
           NR STEP HAS LENGTH         =   0.058407
      RADIUS OF STEP TAKEN=   0.05841  CURRENT TRUST RADIUS=   0.35440
      TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
      THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00043843
      THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000007
      THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.00000000

  ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
 UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

THE GEOMETRY SEARCH IS NOT CONVERGED!

I will read the reference.

Very Best Regards!