From owner-nwchem-users@emsl.pnl.gov Tue Jan 17 00:53:11 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id k0H8rApA015813 for ; Tue, 17 Jan 2006 00:53:10 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k0H8rAs7015812 for nwchem-users-outgoing-0915; Tue, 17 Jan 2006 00:53:10 -0800 (PST) Date: Tue, 17 Jan 2006 09:52:55 +0100 (CET) From: Eliseo Ruiz Subject: [NWCHEM] Orthogonalization problem?? To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII; format=flowed Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Collegues, I am trying to perform a calculation reading the wavefunction from a .mos file. I obtain an error related with the global memory: Loading old vectors from job with title : test interface nwchem ------------------------------------------------------------------------ ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ga_orthog: hard zero 998 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 377: task dft ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ You need to assign at least 998 bytes more global memory ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ You need to assign at least 998 bytes more global memory However, I increased the global memory and I obtain the same message asking the same amount of memory. Hence, probably is related with a problem with the orthogonalization of the initial vectors. best wishes, Eliseo