From owner-nwchem-users@emsl.pnl.gov Wed Aug 4 09:38:56 2004 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 i74GcuKQ010086 for ; Wed, 4 Aug 2004 09:38:56 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i74GcuPm010085 for nwchem-users-outgoing; Wed, 4 Aug 2004 09:38:56 -0700 (PDT) Date: Wed, 04 Aug 2004 10:35:38 -0600 From: Scott Hollingshaus Subject: problems with md optimize task To: nwchem-users@emsl.pnl.gov Message-id: <1091637338.11297.2.camel@fireball-4.byu.edu> MIME-version: 1.0 X-Mailer: Ximian Evolution 1.4.6 (1.4.6-2) Content-type: text/plain Content-transfer-encoding: 7bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello everyone: I am trying to run an energy minimization on a periodic cubic system of a solvated enzyme but am running into errors with the new NWChem 4.6. When I fix all my solute residues the md optimize task appears to work correctly however the following data show up in my .out file: Step File Energy Energy Energy Energy Energy Largest wrt gradient Total solvent slv-sol solute displacement kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol nm 1 NANQ NANQ 7.83219E+06 NANQ NANQ 0.01000000 2 NANQ NANQ NANQ NANQ NANQ 0.01209149 3 NANQ NANQ NANQ NANQ NANQ 0.01393456 4 NANQ NANQ NANQ NANQ NANQ 0.01620644 5 NANQ NANQ NANQ NANQ NANQ 0.01750878 the lines that follow these are similar (I don't know what NANQ means, but I am sure it is bad). The problem occures when I free my solute molecules and include them in the optimization (something I need to do to avoid energy tolerance and SHAKE errors when I run my simulations). When I free my solute the dreaded NANQ lines make their way into my .qrs file resulting in all of my solute atoms having the coordinates (0.00000,0.00000,0.00000). When later modules try to read the restart file I get the following error (about 50mb worth of it!)in my log file: 1525-097 A READ statement using decimal base input found the invalid digit 'N' in the input file. The program will recover by assuming a zero in its place. 1525-097 A READ statement using decimal base input found the invalid digit 'A' in the input file. The program will recover by assuming a zero in its place. Needless to say, furthur simulation is impossible. Interestingly, I never had this problem when running the same code in version 4.5. My md input code follows: md system ACHE0_em sd 500 end; task md optimize How can I fix this? I have looked in the user manual and in the support archieves but have found nothing. Is there some new way to run the module in version 4.6 that doesn't show up in the user manual? What does "NANQ" mean? Any information would be greatly appreciated. Sincerly, Scott Hollingshaus Research Assistant Department of Physics and Astronomy Brigham Young University scotth@byu.edu