From owner-chemistry _-at-_)ccl.net Mon Dec 3 14:10:00 2007 From: "Roman D. Gorbunov rgorbuno*aecom.yu.edu" To: CCL Subject: CCL:G: Gaussian problem: What is PrismC? Message-Id: <-35755-071203125141-22560-sGUO2sZgdih+gQ+9RbyHhg]-[server.ccl.net> X-Original-From: "Roman D. Gorbunov" Date: Mon, 3 Dec 2007 12:51:38 -0500 Sent to CCL by: "Roman D. Gorbunov" [rgorbuno++aecom.yu.edu] Dear CCL Subscribers, I run a set of similar Gaussian jobs (geometry optimization + normal mode frequencies calculations for system consisting of 61 atoms). All this calculations have been finished with the "Normal Termination". However, I am not able to get "Normal Termination" if I slightly change the system. I just remove some atoms and add new ones (so that the totals size of the system increases to 64 atoms). In the "problematic" case I have no error message. Gaussian just stops. In the and of the output file I find the following: Number of processors reduced from 4 to 1 for far-field. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. Number of processors reduced from 4 to 1 for far-field. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. Number of processors reduced from 4 to 1 for far-field. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. It is repeating many times and the Gaussian stops with the following message: 3 vectors were produced by pass224. Number of processors reduced from 4 to 1 for far-field. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. 3 vectors were produced by pass225. Number of processors reduced from 4 to 1 for far-field. Does any body know what Gaussian try to do here and why it cannot finish that? Thank you in advance, Roman