Hi, I don't know why I get the following error message when I use more than one node when I run grompp (e.g., grompp -np 32 .....). From previous emails, I gathered that I need to reduce the number of nodes. But for me it just works when I use a single node.
Any suggestions? Cheers, Siavoush Here is the error: Walking down the molecule graph to make shake-blocks There are 556 charge group borders and 1 shake borders There are 556 total borders Division over nodes in atoms: 41 41 42 40 42 42 44 41 42 41 42 42 42 41 42 40 43 42 41 41 41 42 40 41 42 40 41 37 42 43 41 42 ------------------------------------------------------- Program grompp, VERSION 3.3.1 Source code file: splitter.c, line: 121 Fatal error: Shake block crossing node boundaries constraint between atoms (1270,1283) -------------------------------------------------------
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