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Message-Id: <17F9CD04-5CE5-4E6F-AF74-772B42EECCEB@chem.ucla.edu>
From: Patrick McCarren <mccarren@chem.ucla.edu>
To: "Govind, Niri" <niri.govind@pnl.gov>
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Subject: Re: [NWCHEM] NWChem 5.1 and incorrect DFT energies (B3LYP, M06, M05)
Date: Mon, 12 May 2008 17:57:48 -0700
References: <6A26EBE0-943A-4830-AEA8-81D2871868E0@chem.ucla.edu> <1692FA5FE0EBFD40B2B4097DAFEA887C03A9F9E9@EMAIL02.pnl.gov> <96f4bb620805121744s58db479mae8a50e2af20a4bd@mail.gmail.com> <AE4F0C518636DD4F935651173A66B6CE0256D349@EMAIL01.pnl.gov>
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I will have to get more info about the compilers and libraries used.   
These are just generic cluster nodes.  Two produced this error out of  
two available to me.

One has dual Opteron 248 processors with gigE connections 2-12 GB RAM, 	
 >cat /proc/version
Linux version 2.6.18-53.1.14.el5 (mockbuild@builder6.centos.org) (gcc  
version 4.1.2 20070626 (Red Hat 4.1.2-14)) #1 SMP Wed Mar 5 11:37:38  
EST 2008

One has dual Opteron 270 dual core with gigE connections 4 GB RAM
 >cat /proc/version
Linux version 2.6.18-8.el5 (mockbuild@builder6.centos.org) (gcc  
version 4.1.1 20070105 (Red Hat 4.1.1-52)) #1 SMP Thu Mar 15 19:46:53  
EDT 2007

I will find out how NWChem 5.1 was compiled and post it later.

Patrick

On May 12, 2008, at 5:47 PM, Govind, Niri wrote:

> Hi Patrick,
>
> We haven't received your system specs yet. Were you running this
> calculation on an IBM by any chance ?
>
> Best,
> -Niri
>
> -----Original Message-----
> From: Jeff Hammond [mailto:jeff.science@gmail.com]
> Sent: Monday, May 12, 2008 5:44 PM
> To: DeJong, Wibe A; Patrick McCarren
> Cc: Govind, Niri
> Subject: Re: [NWCHEM] NWChem 5.1 and incorrect DFT energies (B3LYP,  
> M06,
> M05)
>
> Bert and Patrick,
>
> I was able to reproduce Patrick's problem for the
> water_B3LYP_noSTEPPER_NW51 case with NWChem 5.1 on my laptop and then
> correct the error by commenting out the grid specification n that  
> file.
> This makes me wonder what compilers are being used.  I am using Intel
> 10, which has plenty issues with NWChem.  I didn't receive the system
> specs, but perhaps they were sent to Niri.
>
> If Patrick sends me his system specs, I will try to determine which
> platforms and which compilers cause this problem.
>
> What system specs and compilers did not reproduce the error at PNNL?
> I'd rather not test any more combinations than I have to.
>
> Best,
>
> Jeff
>
> On Mon, May 12, 2008 at 7:09 PM, DeJong, Wibe A <Wibe.DeJong@pnl.gov>
> wrote:
>> Hi Patrick,
>>
>> We have tested your water run on our machines with both NWChem 5.0  
>> and
>> 5.1 for B3LYP and M05 and obtain identical results. M06 was only made
>> available in NWChem 5.1, so we are unclear as to how you managed to
>> get this run with NWChem 5.0.
>>
>> Thanks,
>>
>> Bert de Jong, Ph.D.  Chief Scientist
>> Capability Steward
>> High Performance Software Development
>> Environmental Molecular Science Laboratory Pacific Northwest National
>> Laboratory P.O. Box 999, Mail Stop K8-91 Richland, WA 99352
>>
>> Phone: (509) 371-6476 Email: bert.dejong@pnl.gov
>> Fax: (509) 371-6445     Room: EMSL 1371
>> Web: http://mscf.emsl.pnl.gov
>>
>>
>> -----Original Message-----
>> From: owner-nwchem-developers@emsl.pnl.gov
>> [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Patrick
>> McCarren
>> Sent: Friday, May 09, 2008 6:55 PM
>> To: nwchem-users@emsl.pnl.gov
>> Subject: [NWCHEM] NWChem 5.1 and incorrect DFT energies (B3LYP, M06,
>> M05)
>>
>> I'm wondering if anyone has had problems with DFT energies from  
>> NWChem
>
>> 5.1.  Below are the optimized energies of water using a number of
>> functionals and HF.  I tried this on two different machines and the
>> 5.1 energies were the same on both.  As you can see, the NWChem 5.1
>> DFT energies differ by 4-7 hartrees from 5.0!  Does anyone have any
>> idea what the problem might be?  Or is anyone else seeing this?
>> Thanks,
>>
>> Patrick
>>
>> Water optimized:
>> Method                  5.0                                     5.1
>> HF                              -76.01074651            -76.01074651
>> B3LYP                   -76.408952189933        -69.123299509854
>> M06                     -76.375908818440        -69.702537849135
>> M05                     -76.375242528240        -69.785656472494
>> M06-2X                  -76.373392417567        -71.979414605584
>> M05-2X                  -76.393928795724        -72.150760260769
>> All using the default 6-31G* basis
>>
>
>
>
> --
> Jeff Hammond
> The University of Chicago