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[ESPResSo-users] stopping the simulation

From: Tarun Khanna
Subject: [ESPResSo-users] stopping the simulation
Date: Wed, 11 Jul 2012 20:14:46 +0530


I am an undergraduate chemistry student and using espresso 3.1.0 for a short term summer project, the system i am currently studying takes around 6-7 hours on a 6 core machine.I was storing 6000 configurations for offline analysis, so in order to reduce the load on the machine  i decided  to divide the simulation time and store only 1000 configurations at one time and stopped the simulation there  and then next time I  feed the last configuration stored instead of random initial configuration and carry on with the simulation for further 1000 steps so in this way i carried out the simulation at 6 different times.
But recently when i compared the stored configurations in the above way with the configuration stored in single run the results were different. so please tell me where i am going wrong and also is there any other way in espresso to stop the simulation and start from there the next time.

thank you

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