From chemistry-request@ccl.net Wed Jan 22 08:23:46 1992 Date: Wed, 22 Jan 1992 07:55 EST From: "dwj@lilly.com (Doug Johnson, MC7R7)" Subject: Restarting AMSOL 1.0 To: chemistry@ccl.net Status: R Hello, I have been using AMSOL 1.0 recently and have run into a problem when my job times out and I try to restart the calculation. I was wondering if anybody might know what's happening. Here's the situation: We are running the program on a Cray-2 under UNICOS 6.1; I have had a couple jobs time out and I get .den, .out, .res files written to my directory (among others). According the the .out file, all I have to do is insert the "RESTART" keyword to start the job back up again. However, something goes awry because after reading the .res file (I know this is happening because the new .out file reflects the total time spent so far) the calculation quickly bombs because of a floating point exception and I get the traceback errors. I looked through the AMSOL documentation and noted that the program has been developed for UNICOS 5.X and we are running 6.1. Does anyone know if this could be the problem? Or does anyone know the email address of Christopher Cramer at US Army Chemical Research, Development, and Engineering (Aberdeen Proving Ground) -----or---- Donald Truhlar at Dept of Chemistry, University of Minnesota (or are you guys also reading this list?? Thanks a lot. Doug Johnson, Lilly Research Labs, "dwj@lilly.com" From: JOHNSON DOUGLAS W (MCVAX0::RX23376) To: VMS MAIL ADDRESSEE (IN::"chemistry@ccl.net") cc: JOHNSON DOUGLAS W (MCVAX0::RX23376)