MP2 optimization problem No forces/gradients for LSD.mp2.F line 231

Bin Gu gub... at gmail.com
Sat Jun 21 13:54:14 UTC 2014


Dear all: 

I am testing the RI-MP2 of cp2k. The single point run is ok. 

*But for the optimization of a small molecule, the run stopped with: *
---------------------------------------------
MP2 section
 -----------

  Used number of processes per 
group:                                          2
  Maximum allowed memory usage per MPI processes:        1000.00 MB

 ********************************************************************
 
**** 14:17:30 ERRORL2 in mp2:mp2_main processor 0  :: err=-300 No *** *** 
forces/gradients for LSD.mp2.F line 231                              
             ****
 ********************************************************************
--------------------------------------------------

Is there any clues about this problem? Thanks for any reply. 

Bin Gu

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