From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: From: Dmitry Kovalsky Organization: IMBG To: community@altlinux.ru Date: Sat, 28 Dec 2002 18:50:27 +0200 User-Agent: KMail/1.4.7 MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1251" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200212281850.27984.dikov@imbg.org.ua> X-AVP-RU: Passed Subject: [Comm] Nsteps Sender: community-admin@altlinux.ru Errors-To: community-admin@altlinux.ru X-BeenThere: community@altlinux.ru X-Mailman-Version: 2.0.9 Precedence: bulk Reply-To: community@altlinux.ru X-Reply-To: dikov@imbg.org.ua List-Unsubscribe: , List-Id: List-Post: List-Help: List-Subscribe: , List-Archive: Archived-At: List-Archive: List-Post: Hi there Happy new year to everybody I have setuped calculation with nsteps = 250000 I had 2 crashes (electrecity-related) thus I have 3 runs. When I check the lastest tpr file gmxdump -s eq_3.tpr |grep nstep nsteps = 136000 dynamics finished successfully gmxdump -f eq_3.trr |tail -1|grep step gives natoms= 36601 step= 136000 time= 500 lambda= 0 but in log file I read that the last step was 135000 the frequency of witting log and trr is equal, every 500 steps. Why? It there an unique word, phrase, etc written in log file that tells that whole job finished successfully. -- Sincerely yours, Ph.D. Student Dmitry Kovalsky Institute of Molecular Biology & Genetics 150 Akad. Zabolotnogo Street, Kiev-143, 03143 UKRAINE E-mail: dikov@imbg.org.ua Fax: +380 (44) 266-0759 Tel.: +380 (44) 266-5589