From owner-nwchem-users@emsl.pnl.gov Wed Feb 14 09:19:12 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l1EHJBQo020238 for ; Wed, 14 Feb 2007 09:19:12 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1EHJBIQ020237 for nwchem-users-outgoing-0915; Wed, 14 Feb 2007 09:19:11 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAI/T0kWNDoMPdGdsb2JhbAChbgEBAYEX X-IronPort-AV: i="4.14,170,1170662400"; d="scan'208"; a="13547246:sNHT19288108" Message-ID: <45D34484.70705@fhi-berlin.mpg.de> Date: Wed, 14 Feb 2007 18:19:00 +0100 From: Biswajit User-Agent: Thunderbird 1.5.0.9 (Windows/20061207) MIME-Version: 1.0 To: "DeJong, Wibe A" , nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] armci_set_mem_offset References: <45D05393.11F0.001D.0@empa.ch> <1692FA5FE0EBFD40B2B4097DAFEA887C01503C2D@EMAIL02.pnl.gov> <45D2BE41.11F0.001D.0@empa.ch> <45D2E26C.40101@fhi-berlin.mpg.de> <1692FA5FE0EBFD40B2B4097DAFEA887C01503D26@EMAIL02.pnl.gov> In-Reply-To: <1692FA5FE0EBFD40B2B4097DAFEA887C01503D26@EMAIL02.pnl.gov> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is my input .. echo start 5.pv5z geometry H -0.529816 2.994886 0.541318 H 2.501461 1.351816 -0.848648 H 2.040875 -1.957788 0.926819 H -1.158840 -2.526051 -1.014124 H -2.852594 0.255615 0.878636 H 0.376640 1.896347 -0.057192 H 1.927974 0.219250 0.027156 H 0.808680 -1.771042 0.012699 H -1.427260 -1.316340 -0.091967 H -1.726770 0.952009 0.079941 O -0.547067 2.234490 -0.045219 O 1.962402 1.197646 -0.068232 O 1.745944 -1.498981 0.135976 O -0.873043 -2.122913 -0.190130 O -2.311186 0.162150 0.090668 end scf semidirect memsize 0 filesize 1953125000 maxiter 150 thresh 1.0e-10 tol2e 1.0e-12 end title "water pentamer in AUG-CC-PV5Z by MP2" basis spherical O library aug-cc-pv5z H library aug-cc-pv5z end mp2 tight freeze core 5 end set tolguess 1e-8 task mp2 I didnt specify the memory explicitly , in fact with the same size system , with DFT I didnt use explicit memory specification , and job finished successfully. In my knowledge (little complicated for me), the processors I am running, have 4 GB each processors, I used 64 processors for that job. Total available disk space ~ 2 TB . Does these sound alright ? Thanks again, Biswajit DeJong, Wibe A wrote: > How much memory did you specify in the input? > > How much memory do you have per processor on the system? > > Thanks, > > Bert > > > -----Original Message----- > From: owner-nwchem-developers@emsl.pnl.gov > [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Biswajit > Sent: Wednesday, February 14, 2007 2:20 AM > Cc: nwchem-users@emsl.pnl.gov > Subject: [NWCHEM] armci_set_mem_offset > > Hello, > I calculation MP2 /aug-cc-pv5z .. I got this warning on the MP2 > semidirect module. > The calculation was done successfully. But if any body knows how to > take care of this and to get rid of this in my further calculation . I > thought may be it slowing down the process. > The description of memory I use in SCF scf semidirect memsize 0 > filesize 1953125000 maxiter 150 thresh 1.0e-10 tol2e 1.0e-12 end I am > running in 64 processors, which gives me total 1 TB filesize space. > > >> Semi-direct pass number 1 of 1 for RHF alpha+beta at >> > 210690.2s > >> 1: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000 >> 33: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000 >> 9: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000 >> 17: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000 >> 25: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000 >> Node 0 wrote 2774.4 Mb in 2.0 s Agg I/O rate: 88459.4 Mb/s >> Done moints_semi at 241881.2s >> > Thanks in advance , > Biswajit >