Author Topic: problem in rimp2 single point calculation  (Read 4519 times)

jitmukherjeechem

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problem in rimp2 single point calculation
« on: June 04, 2012, 06:52:07 pm »
It is mentioned in the turbomol manual that, to get accurate b2-plyp single point enrgy, a rimp2 run must be performed after the dft step.
So, first, I performed a ridft single point energy calculation with the functional b2-plyp and also the keyword $disp in the control file(because I want to take care of the dispersion correlation). Then, I modified the control file with define. I kept the previous inputs in the control file intact and just change the mp2 parameters for running the mp2 single point energy calculation.
But, the problem arises here. The program stopped with the rimp2.out file:

------------------------------------------------------
           calculation of (ti|Q)(Q|P)**(-1/2)
 ------------------------------------------------------
 total memory allocated for calculation of (ti|Q)(Q|P)**(-1/2) :  644 MByte

 record length scale factor =        8

 starting loop   1 of direct evaluation of B(ti|P)
 starting loop   2 of direct evaluation of B(ti|P)
         total  lp3mp2  cpu-time :  31.07 seconds
         total  lp3mp2 wall-time :  31.07 seconds
         total  trdrei  cpu-time :  2 minutes and  6 seconds
         total  trdrei wall-time :  2 minutes and  6 seconds
         total  trifro  cpu-time :  22.04 seconds
         total  mkbaoi  cpu-time :  2 minutes and 38 seconds
         total  mkbaoi wall-time :  2 minutes and 38 seconds


 -----------------------------------------------------
              n**5-steps following now
 -----------------------------------------------------

 memory allocated for pij:         9410 real(8) words

 energy threshold for MO-block-neighbourships:  0.10E-02

 total memory allocated for N**5 steps : 3916 MiB

 this includes:       145924 real(8) words for pab
                    31786220 real(8) words for bai
                    31786220 real(8) words for yai
                     7733972 real(8) words for riajb
                   409900516 real(8) words for tiajb
                    31786220 real(8) words for bbj
                           1 real(8) words for bgi
                       20246 real(8) words for symscr
                         479 real(8) words for symin1

 Allocation failure for galoop in rimp2


Here is the restart.rimp2 file:

restart after mkbaoi


What is the problem here? Please give your suggestion.
Regards.

Arnim

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Re: problem in rimp2 single point calculation
« Reply #1 on: January 07, 2013, 10:35:28 am »
Hi,

better use the ricc2 program and you can use b2plypprep to set up the calculation.
 
Cheers,

Arnim