From owner-chemistry@ccl.net Tue Feb 1 11:12:00 2011 From: "Giovanni Finoto Caramori caramori],[qmc.ufsc.br" To: CCL Subject: CCL: paralell Jobs in ORCA using Grimme's functional mPW2PLYP Message-Id: <-43820-110201101204-5047-dM4iTA5dbqBcVX4wTpkeeQ ~ server.ccl.net> X-Original-From: "Giovanni Finoto Caramori" Date: Tue, 1 Feb 2011 10:12:03 -0500 Sent to CCL by: "Giovanni Finoto Caramori" [caramori,,qmc.ufsc.br] Hello Everybody, I am facing troubles in using Grimme's Functional, as implemente in ORCA. The error is in MP2 Module. The molecule is just an hydrocarbon. Input lines: | 2> # | 3> ! PAL8 | 4> ! RKS mPW2PLYP def2-TZVPP opt Grid6 | 5> % MaxCore 10000 | 6> | 7> | 8> * xyz 0 1 error message: MP2 will be done in the AO integral direct mode The Q1-step will be done using symmetric double matrices Dimension of the basis ... 720 Memory devoted for MP2 ... 10000 MB Memory needed for all in one shot ... 9982 MB Number of MOs that can be treated together... 7 Overall scaling of the MP2 energy ... 2.500e-01 Eh MP2 density construction ... relaxed The MP2 gradient is requested => amplitudes will be stored on disk Total number of MOs ... 7 + 7 + 7 + 7 + 7 + 7 + 7 + 7 Number of MOs treated per batch ... 7 Number of batches necessary ... 1 2 total processes killed (some possibly by mpirun during cleanup) An error has occured in the MP2 module CALLING COMMAND: mpirun -np 8 /nfs-share/software/orca/orca_mp2_mpi /home/leone/ciclofanos/rundir.xCLRim/22paraciclofano.mp2inp.tmp RETURN CODE : 35072 ABORTING THE RUN Tarefa concluda em Seg Jan 31 12:39:22 BRST 2011. Host: amalteia Thanks in advance Giovanni ______________________________________ Giovanni Finoto Caramori PhD Departamento de Qumica - CFM-UFSC Campus Universitrio Trindade - C.P. 476 88040-900 Florianpolis/SC http://www.qmc.ufsc.br/~caramori Phone: ++55(48)3721-6844/6845/6846 Fax: ++55(48)3721-6852 Ramal 239