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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